Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Benzamidomethyl-4-[(E)-2-chloro-benzyl-ideneamino]-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C(17)H(14)ClN(5)OS, the dihedral angles formed by the two benzene rings with the triazole ring are 66.88 (3) and 19.16 (3)°, and the benzene rings are inclined to each other with a dihedral angle of 78.40 (3)°. Inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the (100) planes, and centrosymmetric π-π stacking inter-actions [centroid-centroid distance = 3.7717 (5) Å] are formed between benzene rings in neighbouring layers.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2967963 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-[(E)-4-Bromo-benzyl-ideneamino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C(10)H(9)BrN(4)S, the dihedral angle between the triazole and benzene rings is 12.32 (19)°. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. In the crystal packing, centrosymmetrically related mol-ecules are linked into a dimer by N-H⋯S hydrogen bonds, and the dimers are linked into a chain running along [11] by Br⋯N short contacts [3.187 (3) Å]. The crystal packing is further strengthened by π-π inter-actions involving the triazole ring [centroid-centroid distance = 3.322 (2) Å].

| S-EPMC2962136 | biostudies-literature

3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.

| S-EPMC3569223 | biostudies-literature

4-[(E)-(4-Chloro-benzyl-idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C10H9ClN4S, the dihedral angle between the mean planes of the phenyl and 1H-1,2,4-triazole-5(4H)-thione rings is 25.3 (9)°. The latter ring is essentially planar, with maximum deviations of 0.010 and -0.010 Å for the ring N atom in the 4-position and ring C atom bearing the methyl group, respectively. An intra-molecular C-H⋯S contact occurs. In the crystal, pairs of weak N-H⋯S inter-actions link the mol-ecules into inversion dimers in the ac plane, forming R 2 (2)(8) graph-set motifs. In addition, weak π-π inter-actions [centroid-centroid distances = 3.3463 (14) and 3.6127 (13)Å] are observed.

| S-EPMC3914094 | biostudies-literature

(E)-4-(2-Chloro-benzyl-ideneamino)-3-(2-chloro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione-(E)-1,5-bis-(2-chloro-benzyl-idene)thio-carbonohydrazide-methanol (1/1/1).

Project description:In the title compound, C(15)H(12)Cl(2)N(4)S·C(15)H(10)Cl(2)N(4)S·C(2)H(6)O, the two chloro-phenyl rings of the triazole derivative form dihedral angles of 65.7?(2) and 44.2?(2)° with the triazole ring. In the thio-carbonohydrazide derivative, the dihedral angle between the two chloro-phenyl rings is 5.4?(2)°. In the crystal, the triazole, thio-carbonohydrazide and methanol mol-ecules are linked by N-H?O, N-H?S and O-H?S hydrogen bonds, forming a hexa-meric unit.

| S-EPMC2980177 | biostudies-literature

3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007?Å) with a dihedral angle of 86.90?(7)°. In the crystal, molecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers that enclose R 2 (2)(8) loops. The crystal packing is further stabilized by weak C-H?? inter-actions that link adjacent dimeric units into supra-molecular chains extending along the a-axis direction.

| S-EPMC4120616 | biostudies-literature

4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504?(5) and 0.496?(5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751?(19) and 0.249?(19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63?(11) and 21.8?(3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol-ecules exist as centrosymmetric N-H?S hydrogen-bonded dimers.

| S-EPMC2969682 | biostudies-literature

3-[1-(4-Isobutyl-phen-yl)eth-yl]-4-[(E)-4-methyl-benzyl-ideneamino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(22)H(26)N(4)S, the dihedral angles formed by the triazole ring with the two benzene rings are 87.51 (3) and 20.98 (3)°. The benzene rings are inclined at 71.88 (2)°. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. The crystal packing is strengthened by inter-molecular N-H⋯S hydrogen bonding and π-π stacking inter-actions between the triazole and benzene rings, with a centroid-centroid distance of 3.6618 (5) Å, together with N⋯N [2.1299 (9)-2.2121 (9) Å] short contacts and C-H⋯π inter-actions. In the crystal packing, mol-ecules are stacked along the a axis.

| S-EPMC2960079 | biostudies-literature

4-[4-(Diethyl-amino)benzyl-ideneamino]-4H-1,2,4-triazole.

Project description:The title compound, C(13)H(17)N(5), is a Schiff base synthesized by the reaction of 4-amino-4H-1,2,4-triazole and 4-(diethyl-amino)benzaldehyde. The triazole ring forms a dihedral angle of 5.77 (16)° with the benzene ring. The crystal structure is stabilized by an inter-molecular C-H⋯N hydrogen bond.

| S-EPMC2961419 | biostudies-literature

4-Benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate.

Project description:In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent mol-ecules of 4-benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione and a water mol-ecule of hydration. The conformation of the two organic mol-ecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63?(15) and 17.66?(13)°. The water mol-ecule of hydration links three adjacent triazole mol-ecules to form a cluster via inter-molecular O-H?S, N-H?S and N-H?O hydrogen bonds, generating a 10-membered ring of graph set R(3) (3)(10). The crystal structure is further stabilized by intra- and inter-molecular C-H?S, C-H?O and C-H?N hydrogen bonds and by ?-? stacking inter-actions involving the furyl and triazole rings of centrosymmetrically related mol-ecules, with a centroid-centroid separation of 3.470?(2)?Å.

| S-EPMC2961370 | biostudies-literature

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

Project description:In the title compound, C(8)H(7)ClN(4)S, the benzene ring is statistically disordered over two conformations rotated about the Cl-C?C-C axis, which subtend dihedral angles of 24.7?(3) and 9.9?(2) ° with respect to the triazole ring. An intra-molecular C-H?N close contact occurs. In the crystal, N-H?N and N-H?S hydrogen bonds link the mol-ecules into (001) sheets: R(2) (2)(8) and R(2) (2)(10) graph-set motifs result. Weak C-H?N hydrogen bonds and aromatic ?-? stacking inter-actions [shortest centroid-centroid separation = 3.681?(7)?Å] complete the structure.

| S-EPMC3275198 | 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