Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Methyl-4-(3-methyl-phen-yl)-5-(2-pyridyl)-4H-1,2,4-triazole.

ABSTRACT: In the mol-ecule of the title compound, C(15)H(14)N(4), the triazole ring is oriented at dihedral angles of 30.8?(2) and 67.4?(2)° with respect to the pyridine and benzene rings, respectively. The crystal structure is stabilized by C-H?N hydrogen-bonding inter-actions, forming chains of mol-ecules along [01].

SUBMITTER: Xie DJ

PROVIDER: S-EPMC2977842 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

3-Methyl-4-(3-methyl-phen-yl)-5-(2-pyridyl)-4H-1,2,4-triazole.

Xie Da-Jing DJ Lu Wei W Wang Zuo-Xiang ZX Zhu Dun-Ru DR

Acta crystallographica. Section E, Structure reports online 20090430 Pt 5

In the mol-ecule of the title compound, C(15)H(14)N(4), the triazole ring is oriented at dihedral angles of 30.8 (2) and 67.4 (2)° with respect to the pyridine and benzene rings, respectively. The crystal structure is stabilized by C-H⋯N hydrogen-bonding inter-actions, forming chains of mol-ecules along [01]. ...[more]

PMID: 21583979

Similar Datasets

4-(3-Methyl-phen-yl)-3-phenyl-5-(2-pyrid-yl)-4H-1,2,4-triazole.

Project description:In the title compound, C(20)H(16)N(4), the m-tolyl and phenyl substituents form dihedral angles of 74.20?(6) and 36.94?(8)°, respectively, with the 1,2,4-triazole ring and the dihedral angle between the triazole and pyridine rings is 36.06?(9)°. In the crystal, mol-ecules are linked by C-H?N and C-H?? inter-actions.

| S-EPMC2971754 | biostudies-literature

4-Amino-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title triazole compound, C(14)H(20)N(4)S, the dihedral angle between the triazole and benzene rings is 83.29?(11)°. The methine H atom and two methyl groups of the isobutyl group are disordered over two sites with occupancies of 0.684?(9) and 0.316?(9). In the crystal structure, N-H?S hydrogen bonds link the mol-ecules into chains running along the b axis. These chains are cross-linked into a two-dimensional network parallel to the ab plane by C-H?S hydrogen bonds.

| S-EPMC2962189 | biostudies-literature

3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-4-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(20)H(23)N(3)S, the central 1,2,4-triazole ring makes dihedral angles of 69.76?(9) and 81.69?(8)°, respectively, with the phenyl and benzene rings. In the crystal, mol-ecules are linked into a centrosymmetric dimer by a pair of inter-molecular N-H?S hydrogen bonds, generating an R(2) (2)(8) ring motif.

| S-EPMC3212329 | biostudies-literature

4-{[(E)-(4-Chloro-phen-yl)methyl-idene]amino}-3-{2-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:The asymmetric unit of the title compound, C(21)H(23)ClN(4)S, contains nine crystallographically independent mol-ecules, labelled A to I. The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules. The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764?(7) and 0.236?(7). The benzene rings of the chloro-phenyl and methyl-propyl-phenyl units form dihedral angles of 21.90?(11) and 71.47?(11)°, respectively, with the triazole ring in mol-ecule A [9.15?(11) and 80.37?(11)° in B, 7.14?(11) and 84.06?(11)° in C, 25.76?(11) and 76.59?(11)° in D, 13.68?(11) and 76.82?(10)° in E, 8.38?(11) and 69.77?(10)° in F, 30.34?(11) and 78.12?(11)° in G, 21.20?(11) and 71.58?(10)° in H, and 27.65?(11) and 65.23?(11)° in I]. In each independent mol-ecule, a C-H?S hydrogen bond is observed. The crystal packing is stabilized by N-H?S and C-H?S hydrogen bonds, and by C-H?? inter-actions involving the methyl-propyl-phenyl ring.

| S-EPMC2969595 | 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 ?-? stacking [centroid-centroid distance = 3.5491?(14)?Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

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

Project description:The title compound, C(20)H(13)ClN(4)O(2), was synthesized by the condensation of 4-nitro-benzohydrazide and N-(4-chlorophen-yl)-benzimidoyl chloride in N,N-dimethyl-acetamide. The asymmetric unit contains two independent mol-ecules. In one molecule, the triazole ring is oriented at dihedral angles of 23.1?(5), 85.4?(1) and 10.5?(1)° with respect to the phenyl, chlorophenyl and nitrophenyl rings, respectively. In the other molecule, the corresponding dihedral angles are 29.8?(9), 73.4?(7) and 16.4?(3)°.

| S-EPMC2915251 | biostudies-literature

4-[3-(1H-Imidazol-1-yl)prop-yl]-3-methyl-5-(thio-phen-2-ylmeth-yl)-4H-1,2,4-triazole monohydrate.

Project description:In the title compound, C(14)H(17)N(5)S·H(2)O, the triazole ring makes dihedral angles of 48.15?(8) and 84.92?(8)° with the imidazole and thio-phenyl rings, respectively. The water mol-ecule is involved in inter-molecular O-H?N hydrogen bonding.

| S-EPMC3011757 | biostudies-literature

4-Amino-3,5-di-2-pyridyl-4H-1,2,4-triazole.

Project description:In the crystal structure of the title compound, C(12)H(10)N(6), the mol-ecules deviate slightly from planarity. The plane of the central triazole ring makes angles of 6.13?(9) and 3.28?(10)° with the pyridyl ring planes. Intra-molecular N-H?N inter-actions form six-membered closed rings. The crystal packing also shows weak C-H?? and C-H?N inter-actions.

| S-EPMC2960509 | biostudies-literature

2,2'-(4-Methyl-4H-1,2,4-triazole-3,5-di-yl)dibenzene-sulfonamide.

Project description:In the title compound, C(15)H(15)N(5)O(4)S(2), the dihedral angles between the central 1,2,4-triazole ring and the pendant benzene rings are 55.61?(10) and 68.59?(10)°; the dihedral angle between the benzene rings is 63.66?(9)°. Intra-molecular N-H?N and N-H?O hydrogen bonds generate S(7) and S(12) rings, respectively. In the crystal, sheets extending in the (101) plane arise, with the mol-ecules linked by C-H?O, N-H?N and N-H?O inter-actions. A C-H?? inter-action further consolidates the structure.

| S-EPMC3295521 | 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

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