Browse
Submit Data
Databases
API
Help

Dataset Information

30 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bis(cyanato-?N)bis-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine-?N)zinc.

ABSTRACT: In the title complex, [Zn(NCO)(2)(C(7)H(8)N(4))(2)], the Zn(II) ion exhibits a distorted tetra-hedral coordination geometry. The coordination environment is formed by two 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) ligands, coordinated through the N atom in position 3, and two cyanate anions inter-acting by their N atoms. Supra-molecular dimers are generated by stacking inter-actions between the pyrimidine rings of two ligands related by an inversion center [centroid-centroid distance = 3.5444?(18)?Å].

SUBMITTER: Caballero AB

PROVIDER: S-EPMC3052141 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bis(cyanato-κN)bis-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine-κN)zinc.

Caballero Ana B AB Quirós Miguel M Rodríguez-Diéguez Antonio A Salas Juan M JM

Acta crystallographica. Section E, Structure reports online 20110219 Pt 3

In the title complex, [Zn(NCO)(2)(C(7)H(8)N(4))(2)], the Zn(II) ion exhibits a distorted tetra-hedral coordination geometry. The coordination environment is formed by two 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) ligands, coordinated through the N atom in position 3, and two cyanate anions inter-acting by their N atoms. Supra-molecular dimers are generated by stacking inter-actions between the pyrimidine rings of two ligands related by an inversion center [centroid-centroid distance = ...[more]

PMID: 21522274

Similar Datasets

Bis(?-3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N:N)bis-[bis-(thio-cyanato-?N)zinc]-bis-(3,5-dimethyl-4H-1,2,4-triazol-4-amine-?N)bis-(thio-cyanato-?N)zinc (1/2).

Project description:In the crystal structure of the title 1:2 adduct, [Zn(2)(NCS)(4)(C(4)H(8)N(4))(2)]·2[Zn(NCS)(2)(C(4)H(8)N(4))(2)] or (Ia)·2(Ib), each Zn(II) atom is coordinated in a distorted tetra-hedral geometry by four N atoms from two triazole rings of two 4-amino-3,5-dimethyl-1,2,4-triazole (admt) ligands and two NCS(-) ligands. In (Ia), double N(1):N(2)-bridging admt ligands connect two Zn(II) atoms, forming a dimer with a Zn(2)(admt)(2) six-membered metallacycle located on a crystallographic inversion center. In (Ib), the admt ligands exhibit monodentate N(1)-coordination modes. Weak N-H?N, N-H?S and C-H?S hydrogen bonds play an important role in the inter-molecular packing. The S and C atoms of two thiocyanato ligands are disordered over two sets of sites in ratios of 0.57?(3):0.43?(3) and 0.63?(3):0.37?(3), respectively.

| S-EPMC3212172 | biostudies-literature

Synthesis, Physico-chemical Characterization, Crystal Structure and Influence on Microbial and Tumor Cells of Some Co(II) Complexes with 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidine.

Project description:Three complexes, namely [Co(dmtp)₂(OH₂)₄][CoCl₄] (1), [Co(dmtp)₂Cl₂] (2) and [Co(dmtp)₂(OH₂)₄]Cl₂∙2H₂O (3) (dmtp: 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine), were synthesized and characterized by spectral (IR, UV-Vis-NIR), and magnetic measurements at room temperature, as well as single crystal X-ray diffraction. Complex (1) crystallizes in monoclinic system (space group C2/c), complex (2) adopts an orthorhombic system (space group Pbca), and complex (3) crystallizes in triclinic system (space group P1). Various types of extended hydrogen bonds and π-π interactions provide a supramolecular architecture for all complexes. All species were evaluated for antimicrobial activity towards planktonic and biofilm-embedded microbial cells and influence on HEp-2 cell viability, cellular cycle and gene expression.

| S-EPMC6152184 | biostudies-literature

Synthesis and crystal structure of <i>N</i>-(4-chloro-phen-yl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine.

Project description:The title compound, C13H12ClN5, was synthesized by the cyclization of 1-(4,6-di-methyl-pyrimidin-2-yl)-4-phenyl-thio-semicarbazide in the presence of Ni(NO3)2. The mol-ecular structure of the compound is essentially planar. In the crystal, mol-ecules form dimers via pairs of N-H?N hydrogen bonds between the H atom of the exocyclic amino group and the N atom at the 4-position of the triazole ring. The resulting dimers are packed into layers which are connected by ?-stacking inter-actions between the aromatic systems of the pyrimidine and benzene nuclei, and between the triazole cores.

| S-EPMC5209766 | biostudies-literature

2-Anilino-5,7-dimethyl-pyrazolo-[1,5-a]pyrimidine-3-carbonitrile.

Project description:The title compound, C(15)H(13)N(5), crystallizes with two independent mol-ecules in the asymmetric unit. The mol-ecular conformations are stabilized by C-H?N contacts forming S(6) ring motifs. In the crystal, pairs of mol-ecules are connected into R(2) (2)(12) dimers by N-H?N hydrogen bonds. C-H?? inter-actions and ?-? stacking inter-actions [centroid-centroid distances = 3.6085?(8), 3.6657?(8), 3.4745?(8) and 3.5059?(8)?Å] also also observed.

| S-EPMC3435814 | biostudies-other

Poly[bis-(μ(2)-pyrimidine-κN:N')bis-(seleno-cyanato-κN)zinc].

Project description:The asymmetric unit of the title compound, [Zn(NCSe)(2)(C(4)H(4)N(2))(2)](n), consists of one Zn(2+) cation located on a special position with site symmetry 2/m, one seleno-cyanate anion on a mirror plane and one pyrimidine ligand on a twofold rotation axis. The zinc cation is coordinated by six N atoms of four pyrimidine ligands and two N-bonded seleno-cyanate anions in mutually trans orientations within a slightly distorted octa-hedral coordination environment. The Zn atoms are μ-1,3-bridged via the pyrimidine ligands into a polymeric layer extending parallel to (100).

| S-EPMC3151927 | biostudies-literature

Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists.

Project description:Movement disorders such as Parkinson's disease and Huntington's disease are serious life-limiting and debilitating movement disorders. Their onset typically occurs from mid-life to late in life, and effective diagnostic techniques for detecting and following the disease course are lacking. Our goal is to develop receptor imaging agents for positron emission tomography (PET) that selectively target the most relevant subtype of adenosine receptors (AR) that are highly expressed in the striatum, that is, the A(2A) AR. To further this goal, we have synthesized and characterized pharmacologically a family of high affinity A(2A) AR ligands, based on the known antagonist, SCH 442416 (R=-Me), which have structural variability on the terminus (R=-Et, -i-Pr, -allyl, and others). A O-fluoroethyl analogue suitable for use as a PET tracer had a K(i) value of 12.4 nM and was highly selective for the A(2A) AR in comparison to the A(1) and A(3) ARs.

| S-EPMC2946083 | biostudies-literature

2-Phenyl-8,9,10,11-tetra-hydro-1-benzo-thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine.

Project description:In the title compound, C(17)H(14)N(4)S, the benzothieno moiety is fused at one end of the pyramidine ring while the triazole ring with a phenyl substituent is fused at the other side. The triazole ring is almost planar [maximum deviation = 0.0028 (3) Å] while the cyclo-hexane ring adopts a half-chair conformation. In the crystal, pairs of inter-molecular C-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers, corresponding to an R(2) (2)(8) graph-set motif. Further C-H⋯N inter-actions generate a zigzag chain of mol-ecules along the c axis. The supra-molecular assembly is consolidated by π-π stacking inter-actions [centroid-centroid distance = 3.445 (4) Å].

| S-EPMC3099952 | biostudies-literature

7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine methanol solvate.

Project description:7-Dimethyl-amino-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine crystallized with one mol-ecule of methanol to give the title compound, C(12)H(13)N(7)·CH(3)OH. The triazolo[1,5-a][1,3,5]triazine heterocyclic core is essentially planar as are both amino groups that are involved in ?-electron delocalization with the triazolo[1,5-a][1,3,5]triazine nucleus. The methyl groups of the dimethyl-amino fragment are involved in the formation of weak intra-molecular C-H?N hydrogen bonds with the N atoms of the heterocyclic system. The crystal packing is stabilized by inter-molecular N-H?N hydrogen bonds between the triazolo[1,5-a][1,3,5]triazine mol-ecules. The methanol solvent mol-ecule also participates in the formation of the crystal structure via inter-molecular O-H?N, N-H?O and weak C-H?O hydrogen bonds, linking the layers of triazolo[1,5-a][1,3,5]triazine mol-ecules.

| S-EPMC2959306 | biostudies-literature

Bis(7-amino-1,2,4-triazolo[1,5-a]pyrimidin-4-ium) bis-(oxalato-κO,O)cuprate(II) dihydrate.

Project description:The structure of the title ionic compound, (C(5)H(6)N(5))(2)[Cu(C(2)O(4))(2)]·2H(2)O, consists of a centrosymmetric copper(II) oxalate dianion, two monoprotonated mol-ecules of the adenine analog 7-amino-1,2,4-triazolo[1,5-a]pyrimidine (7atp) and two water mol-ecules of crystallization. The Cu(II) ion, located on an inversion center, exhibits a sligthly distorted square-planar coordination geometry, in which two oxalate anions bind in a bidentate fashion. The triazolopyrimidine ligand is protonated at the N atom in position 4, instead of its most basic N atom in position 3. This fact may be explained by the network stability, which is provided through the formation of a two-dimensional wave-like network parallel to (50[Formula: see text]) by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds. These nets are further connected via C-H⋯O inter-actions.

| S-EPMC3246957 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine.

Project description:The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, molecules are linked via C—HTrz?NTrz and C—HPyrm?NTrz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C—HPyrm?NPyrm hydrogen bonds to form layers parallel to (02). The layers are further connected by ?–?-stacking interactions between the nine-membered ring system [centroid–centroid = 3.7910?(8)?Å], forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?N/N?H (40.1%), H?H (35.3%), H?C/C?H (9.5%), N?C/C?N (9.0%), N?N (3.1%) and C?C (3.0%) interactions and that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. No significant C—H?? interactions are observed.

| S-EPMC6281126 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data