Browse
Submit Data
Databases
API
Help

Dataset Information

37 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4-Nitro-phenoxy-meth-yl)-1H-1,2,4-triazole.

ABSTRACT: The asymmetric unit of the title compound, C(9)H(8)N(4)O(3), contains two independent mol-ecules. The dihedral angles formed by the triazole and benzene rings in the two independent mol-ecules are 83.3 (3) and 86.9 (4)°. The mol-ecular packing involves weak C-H⋯N and C-H⋯O inter-actions, and π-π stacking inter-actions [centroid-to-centroid distance 3.745 (1) Å] between the aromatic rings of pairs of mol-ecules.

SUBMITTER: Li J

PROVIDER: S-EPMC2914979 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

3-Nitro-1H-1,2,4-triazole.

Project description:The asymmetric unit of the title compound, C(2)H(2)N(4)O(2), contains two crystallographically independent mol-ecules in which the triazole rings are essentially planar, with maximum deviations of 0.003?(1)?Å in both molecules. The dihedral angle between the two 1H-1,2,4-triazole rings is 56.58?(5)°. In the crystal, mol-ecules are linked via inter-molecular N-H?N and C-H?O hydrogen bonds, forming a supra-molecular chain along the b axis.

| S-EPMC3050167 | biostudies-literature

3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26 (13) and 9.5 (3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

A new Ag complex based on 1-[(1H-benzimidazol-1-yl)meth-yl]-1H-1,2,4-triazole.

Project description:In the title complex, bis-{?-1-[(1H-benzimidazol-1-yl)meth-yl]-1H-1,2,4-triazole}disilver(I) dinitrate, [Ag(2)(C(10)H(9)N(5))(2)](NO(3))(2), the Ag(I) ion is nearly linearly coordinated [N-Ag-N angle is 155.72?(14)°] by two 1-[(1H-benzimidazole-1-yl)meth-yl]-1H-1,2,4-triazole (bmt) ligands. In addition, two bmt ligands link two Ag(I) ions, forming a dinuclear unit with an Ag?Ag distance of 5.0179?(15)?Å. The whole complex is generated by an inversion centre. The dinuclear units and the NO(3) (-) counter-ions are connected by N-H?O hydrogen bonds and weak Ag?O inter-actions [2.831?(5), 2.887?(5) and 2.908?(5)?Å], leading to a three-dimensional structure.

| S-EPMC3238699 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-cadmium dihydrate.

Project description:In the title complex, [Cd(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Cd(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and by five O atoms from four water mol-ecules and one monodentate sulfate anion in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.651 (12):0.349 (12) ratio. In the crystal, adjacent mol-ecules are linked through O-H⋯O and O-H⋯N hydrogen bonds into a three-dimensional network.

| S-EPMC3200735 | biostudies-literature

A new copper(II) complex based on 1-[(1H-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole.

Project description:The title complex, tetra-aqua-{1-[(1H-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole-?N(4)}(sulfato-?O)copper(II) sesquihydrate, [Cu(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·1.5H(2)O, is composed of one copper atom, one 1-[(2H-benzotriazol-1-yl)meth-yl]-1-H-1,2,4-triazole (bmt) ligand, one sulfate ligand, four coordin-ated water mol-ecules and one and a half uncoordinated water mol-ecules. The Cu(II) atom is six-coordinated by one N atom from a bmt ligand and five O atoms from the monodentate sulfate ligand and four water mol-ecules in a distorted octa-hedral geometry. In the crystal, adjacent mol-ecules are linked through O-H?O and O-H?N hydrogen bonds involving the sulfate anion and the coordin-ated and uncoordinated water mol-ecules into a three-dimensional network.

| S-EPMC3089299 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-zinc(II) dihydrate.

Project description:In the title complex, [Zn(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Zn(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and five O atoms from one monodentate sulfate anion and four water mol-ecules in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.618 (19):0.382 (19) ratio. In the crystal, adjacent mol-ecules are linked through O-H⋯O and O-H⋯N hydrogen bonds involving the cation, the anion, and the coordinated and uncoordinated water mol-ecules into a three-dimensional network.

| S-EPMC3008971 | biostudies-literature

3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the crystal structure of the title triazole compound, C(14)H(9)ClN(4)O(2)S, mol-ecules are connected into centrosymmetric dimers by pairs of N-H⋯S hydrogen bonds. In addition, there are weak C-H⋯N hydrogen bonds stabilizing the crystal structure. The dihedral angles between the triazole ring and the two benzene rings are 73.0 (4) and 72.9 (4)°.

| S-EPMC3152097 | biostudies-literature

4-Amino-3-[(4-methoxy-phen-yl)amino-meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(10)H(13)N(5)OS, is approximately planar, the dihedral angle between the triazole and benzene rings being 4.53 (10)°. The amino group adopts a pyramidal configuration. In the crystal structure, mol-ecules are linked into two-dimensional networks parallel to (001) by inter-molecular N-H⋯S and N-H⋯N hydrogen bonds. In addition, an S⋯S short contact of 3.3435 (7) Å is observed.

| S-EPMC2969966 | biostudies-literature

4-Amino-3-(3-meth-oxy-benz-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0?(5)° with the benzene ring. The meth-oxy group is approximtely coplanar with the benzene ring with a C C-O-Cmeth-yl torsion angle of 4.7?(3)°. In the crystal, N-H?S hydrogen bonds connect pairs of inversion-related mol-ecules, which are in turn connected by N-H?N hydrogen bonds into chains of rings along [010]. Weak C-H?O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).

| S-EPMC3648260 | biostudies-literature

1-[4-Bromo-2-(tri-fluoro-meth-oxy)phen-yl]-3-methyl-1H-1,2,4-triazole.

Project description:In the title compound, C10H7BrF3N3O, the dihedral angle between the benzene and triazole rings is 23.17?(12)° and the C atom of the -CF3 group deviates from its attached ring plane by 1.147?(3)?Å. In the crystal, mol-ecules are linked by C-H?N inter-actions, generating C(7) chains running along [010].

| S-EPMC4051032 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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