Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium.

ABSTRACT: The title compound, C(17)H(17)N(5)O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14?(8)°. The N atom of the amino group adopts a trigonal configuration. Inter-moleculat C-H?O and C-H?N hydrogen bonds occur. In the crystal, mol-ecules are linked into a two-dimensional network parallel to (10[Formula: see text]) by N-H?O and N-H?N hydrogen bonds. C-H?N contacts are also observed.

SUBMITTER: Chernyshev VM

PROVIDER: S-EPMC3100060 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium.

Chernyshev Victor M VM Mazharova Anna G AG Rybakov Victor B VB

Acta crystallographica. Section E, Structure reports online 20110312 Pt 4

The title compound, C(17)H(17)N(5)O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14 (8)°. The N atom of the amino group adopts a trigonal configuration. Inter-moleculat C-H⋯O and C-H⋯N hydrogen bonds occur. In the crystal, mol-ecules are linked into a two-dimensional network parallel to (10[Formula: see text]) by N-H⋯O and N-H⋯N hydrogen bonds. C-H⋯N contacts are also observed. ...[more]

PMID: 21754149

Similar Datasets

rac-3-{4-[(4-Nitro-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(30)H(23)N(5)O(3)S, the 1,2,4-triazole ring is approximately planar (r.m.s. deviation = 0.006?Å), and forms dihedral angles of 66.0?(2), 65.1?(2), 30.1?(2) and 28.1?(2)° with the four phenyl rings. The phenyl ring of the benzyl group directly attached to the triazole ring is almost perpendicular to the nitro-phenyl ring, making a dihedral angle of 84.9?(2)°.

| S-EPMC3201282 | biostudies-literature

3-{4-[(4-Meth-oxy-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(31)H(26)N(4)O(2)S, the phenyl ring attached to the 1,2,4-triazole ring forms dihedral angles of 65.4?(2), 63.4?(2) and 62.2?(2)° with the other three rings. The 1,2,4-triazole ring makes dihedral angles of 78.0?(2), 87.9?(2), 24.9?(2) and 62.8?(2)° with three phenyl rings and the methoxyphenyl ring.

| S-EPMC3200732 | biostudies-literature

4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H?Cl and N-H?S hydrogen-bond inter-actions.

| S-EPMC2960705 | biostudies-literature

3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:In the title compound, C(7)H(8)N(5)S(+)·Cl(-), the dihedral angle formed by the pyridine ring with the triazole ring is 10.0 (1)°. There are weak inter-molecular hydrogen-bond inter-actions in the crystal structure, involving the NH and NH(2) groups as donors, and the chloride anion, the S atom in the thio-ketone group and the unsubstituted ring N atom as acceptors.

| S-EPMC2915207 | biostudies-literature

rac-3-{4-[(2-Hy-droxy-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title compound, C(30)H(24)N(4)O(2)S, the four phenyl rings of the substituent groups make dihedral angles of 88.1?(2), 81.0?(2), 21.4?(2) and 44.6?(2)° with the triazole group. An intra-molecular hy-droxy-imino O-H?N hydrogen bond results in the formation of an approximately planar (r.m.s deviation = 0.0230?Å) six-membered ring.

| S-EPMC3201224 | biostudies-literature

2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmeth-yl)isoindoline-1,3-dione.

Project description:The title compound, C(11)H(9)N(5)O(2)S, was synthesized from N-phthaloylglycine and thio-carbohydrazide by the fusion method. This is the first report of a triazole derivative of N-phthaloylglycine. The title compound exists in the thione form. The mol-ecule is non-planar, with a dihedral angle between the isoindoline ring system and the triazole ring system of 82.24 (5)°. The crystal structure is stabilized by inter-molecular hydrogen bonding linking the mol-ecules into a three-dimensional network.

| S-EPMC2960251 | biostudies-literature

3-(4-Amino-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3-(2-chloro-phen-yl)-1-phenyl-propan-1-one.

Project description:In the title mol-ecule, C(23)H(19)ClN(4)OS, the 1,2,4-triazole ring forms dihedral angles of 46.5?(2), 87.4?(2) and 80.9?(2)?Å with the three six-membered rings. Weak inter-molecular N-H?S and C-H?O hydrogen bonds consolidate the crystal packing.

| S-EPMC3152103 | biostudies-literature

3-[4-(2-Chloro-benzyl-idene-amino)-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(25)H(21)ClN(4)OS, the triazole ring forms dihedral angles of 47.9?(2), 84.5?(2) and 3.9?(2)° with the two phenyl rings and the chloro-phenyl ring, respectively. The chloro-phenyl ring, the triazole ring and the conjugative linker between the two aromatic rings are nearly coplanar with an r.m.s. deviation of 0.0483?(2)?Å and a maximum deviation of 0.0911?(2)?Å.

| S-EPMC3200689 | biostudies-literature

N-[(4-Amino-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-3-yl)meth-yl]-4-methyl-benzamide.

Project description:In the title compound, C(11)H(13)N(5)OS, the dihedral angle between the triazole ring and the benzene ring is 84.21 (7)°. The amino group adopts a pyramidal configuration. An intra-molecular N-H⋯O hydrogen bond stabilizes the mol-ecular structure and generates an S(8) ring. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O, N-H⋯S, N-H⋯N and C-H⋯S hydrogen bonds into layers lying parallel to the bc plane. The crystal structure is further stabilized by aromatic π-π stacking inter-actions [centroid-centroid distance = 3.3330 (7) Å].

| S-EPMC2983242 | biostudies-literature

3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1).

Project description:In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3?(2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, the mean planes of the phenyl and 1,2,4-triazole rings form a dihedral angle of 30.8?(2)°. The ?-electron delocalization of the amino group with the 1,2,4-triazole nucleus in the 3-phenyl-1,2,4-triazol-5-amine mol-ecule is more extensive than that in the 5-phenyl-1,2,4-triazol-3-amine tautomer. The mol-ecules are linked into a two-dimensional network parallel to (100) by N-H?N hydrogen bonds.

| S-EPMC2968046 | 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