Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

ABSTRACT: In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021?(4)?Å, and forms dihedral angles of 1.09?(9) and 87.74?(9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H?O and C-H?N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds into chains parallel to the b axis. In addition, ?-? stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.600?(3)?Å.

SUBMITTER: Zeng XH

PROVIDER: S-EPMC2970466 | biostudies-other | 2009 Sep

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5-(4-Chloro-phen-oxy)-6-isopropyl-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Zeng Xiao-Hua XH Liu Xiao-Ling XL Deng Shou-Heng SH Chen Ping P Wang Hong-Mei HM

Acta crystallographica. Section E, Structure reports online 20090930 Pt 10

In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021 (4) Å, and forms dihedral angles of 1.09 (9) and 87.74 (9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H⋯O and C-H⋯N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains parallel to the b axis. In addition, π-π stacking inter ...[more]

PMID: 21578020

Similar Datasets

6-Isopropyl-5-meth-oxy-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(14)H(15)N(5)O(2), the whole mol-ecule apart from the terminal C atoms of the isopropyl group is located on a crystallographic mirror plane. An intra-molecular C-H?N hydrogen-bonding inter-action may stabilize the mol-ecular conformation. The crystal packing features weak slipped ?-? inter-actions between the pyrimidine and the phenyl rings of symmetry-related mol-ecules [centroid-centroid distance = 3.746?(1)Å, slippage of 1.574?Å].

| S-EPMC3009167 | biostudies-literature

3-Benzyl-6-isopropyl-5-phen-oxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(20)H(19)N(5)O(2), all atoms of the 1,2,3-triazolo[4,5-d]pyrimidine ring system are essentially coplanar [maximum deviation = 0.015?(2)?Å], indicating the existence of a conjugate system in which each carbon and nitrogen atom is sp(2) hybridized and ten ? electrons (three from carbon atoms and seven from nitrogen atoms) constitute an aromatic heterocycle. The ring system forms dihedral angles of 68.37?(10) and 71.57?(9)° with the phenyl rings. The crystal packing is stabilized by van der Waals inter-actions and intermolecular C-H?? interactions.

| S-EPMC2971348 | biostudies-literature

6-Isopropyl-3-phenyl-5-(p-tol-yloxy)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one: whole-mol-ecule disorder.

Project description:The title compound, C(20)H(19)N(5)O(2), exhibits whole-mol-ecule disorder the refined ratios of the two components being 0.57?(2):0.43?(2). In the major component, the essentially planar [maximum deviation 0.033?(17)?Å] fused pyrimidine and triazole ring system forms a dihedral angle of 10.5?(3)° with the phenyl ring, while in the minor component of disorder this angle is 27.5?(5)°. The crystal structure is stabilized by ?-? stacking inter-actions between symmetry-related triazole and pyrimidine rings, with centroid-centroid distances of 3.594?(10)?Å.

| S-EPMC2971036 | biostudies-literature

6-Butyl-5-(4-methyl-phen-oxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021?(4)?Å] and forms dihedral angles of 41.17?(9) and 67.99?(8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions with an ccupancy ratio of 0.77:0.23. An intra-molecular C-H?O hydrogen-bonding inter-action stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked by inter-molecular C-H?O and C-H?N hydrogen bonds into a three-dimensional network. In addition, ?-? stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.545?(1)?Å.

| S-EPMC3009374 | biostudies-other

6-Butyl-5-(4-methoxy-phen-oxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:The asymmetric unit of the title compound, C(21)H(21)N(5)O(3), consists of two geometrically similar mol-ecules. The fused rings of the triazolo[4,5-d]pyrimidine system are nearly coplanar, making dihedral angels of 1.48?(18) and 1.34?(16)°, and the phenyl rings are twisted by 12.3?(1) and 8.7?(1)° with respect to the triazolopyrimidine plane. The ethyl groups of the n-butyl side chains are disordered over two sites in each of the independent mol-ecules, the ratios of occupancies being 0.60:0.40 and 0.61:0.39.

| S-EPMC2971827 | biostudies-other

3-Benzyl-6-butyl-5-propyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Project description:In the title compound, C(18)H(23)N(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.032?(2)?Å, and forms a dihedral angle of 87.59?(15)° with the phenyl ring. In the crystal, mol-ecules are linked by inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions into chains parallel to the c axis.

| S-EPMC3011388 | biostudies-other

6-Benzyl-3-[(6-chloro-pyridin-3-yl)meth-yl]-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

Project description:The title compound, C(17)H(14)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit. Inter-molecular N-H⋯N and C-H⋯N hydrogen bonds contribute to the stability of the crystal structure. In addition, weak C-H⋯π and π-π stacking [centroid-centroid distances of 3.699 (8) and 3.699 (6) Å] interactions are observed.

| S-EPMC3238975 | biostudies-literature

6-Allyl-3-(6-chloro-3-pyridylmeth-yl)-6,7-dihydro-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-imine.

Project description:The title compound, C(13)H(12)ClN(7), crystallizes with two independent mol-ecules in the asymmetric unit, each with similar geometries. The dihedral angles between the triazole and pyrimidine rings are 0.45?(9) and 1.00?(10)° in the two mol-ecules. A number of N-H?N hydrogen bonds co-operate with C-H?N contacts, forming a supra-molecular array in the ab plane. C-H?? inter-actions are also present. One of the vinyl groups was found to be disordered so that the C(H)=CH(2) atoms were resolved over two positions with the major component having a site occupancy factor of 0.539?(4).

| S-EPMC2971826 | biostudies-other

Isopropyl-aminium 2-carb-oxy-4,5-di-chloro-benzoate.

Project description:In the structure of the 1:1 proton-transfer compound of isopropyl-amine with 4,5-dichloro-phthalic acid, C(3)H(10)N(+)·C(8)H(3)Cl(2)O(4) (-), the three cation H-atom donors associate with three separate carboxyl O-atom anion acceptors, giving conjoint cyclic R(4) (4)(12), R(4) (4)(16) hydrogen-bonding cation-anion inter-actions in a one-dimensional ribbon structure. In the anions, the carboxyl groups lie slightly out of the plane of the benzene ring [maximum deviations = 0.439?(1) for a carboxylic acid O atom and 0.433?(1)?Å for a carboxyl-ate O atom]. However, the syn-related proton of the carboxylic acid group forms the common short intra-molecular O-H?O(carbox-yl) hydrogen bond.

| S-EPMC2980220 | biostudies-literature

2-Isopropyl-6-methyl-pyrimidin-4(3H)-one.

Project description:The mol-ecular structure of the title compound, C(8)H(12)N(2)O, indicates that 2-isopropyl-6-methyl-pyrimidin-4-ol (the enol-form) undergoes an enol-to-keto tautomerism during the crystallization process. The pyrimidin-4(3H)-one group is essentially planar, with a maximum deviation of 0.081 (1) Å for the O atom. In the crystal structure, symmetry-related mol-ecules are linked into centrosymmetic dimers via pairs of inter-molecular N-H⋯O hydrogen bonds, generating R(2) (2)(8) rings. These dimers are stacked along the a axis.

| S-EPMC3008064 | 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