Browse
Submit Data
Databases
API
Help

Dataset Information

35 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(11)H(11)FN(4)S, the dihedral angle between the 1,2,4-triazole ring and the benzene ring is 25.04?(12)° and an intra-moleuclar C-H?S inter-action leads to an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?S hydrogen bonds generate R(2) (2)(8) loops.

SUBMITTER: Jeyaseelan S

PROVIDER: S-EPMC3344533 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Jeyaseelan S S Devarajegowda H C HC Sathishkumar R R D'souza Agnes Sylvia AS D'souza Alphonsus A

Acta crystallographica. Section E, Structure reports online 20120418 Pt 5

In the title compound, C(11)H(11)FN(4)S, the dihedral angle between the 1,2,4-triazole ring and the benzene ring is 25.04 (12)° and an intra-moleuclar C-H⋯S inter-action leads to an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R(2) (2)(8) loops. ...[more]

PMID: 22590295

Similar Datasets

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

Project description:In the asymmetric unit of the title compound, C(10)H(9)FN(4)S, there are two independent mol-ecules in which the dihedral angles between the 1,2,4-triazole and benzene rings are 36.85 (10) and 7.81 (10)°. In the crystal, N-H⋯S inter-actions link pairs of independent mol-ecules into dimers. There are also π-π inter-actions between the triazole and benzene rings of inversion-related pairs of the more planar mol-ecule [centroid-centroid distance = 3.6430 (13) Å].

| S-EPMC3379215 | biostudies-literature

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

Project description:Crystals of the title compound, C(12)H(14)N(4)S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4-triazole-5(4H)-thione and 2-methyl-benzaldehyde. In the mol-ecular structure, there is a short N=C double bond [1.255 (2) Å], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75 (11)°. A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent mol-ecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482 Å, indicating the existence of π-π stacking in the crystal structure.

| S-EPMC2962033 | biostudies-literature

4-[(5-Bromo-2-hy-droxy-benzyl-idene)amino]-3-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C11H11BrN4OS, crystallized as a racemic twin with two symmetry-independent mol-ecules in the asymmetric unit. The dihedral angles between the benzene and triazole rings of the two independent mol-ecules are 56.41?(18) and 54.48?(18)°. An intra-molecular O-H?N hydrogen bond occurs in each mol-ecule. In the crystal, pairs of symmetry-independent mol-ecules are linked by pairs of almost linear N-H?S hydrogen bonds, forming cyclic dimers characterized by an R 2 (2)(8) motif. There are weak ?-? inter-actions between the benzene rings of symmetry-independent mol-ecules, with a centroid-centroid distance of 3.874?(3)?Å.

| S-EPMC4158482 | 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

4-[(4-Fluoro-benzyl-idene)amino]-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)FN(4)S, the benzene rings of the isobutyl-phenyl and fluoro-benzene units form dihedral angles of 75.89 (7) and 13.26 (7)°, respectively, with the triazole ring. An intra-molecular C-H⋯S hydrogen-bonding contact generates an S(6) ring motif. In the crystal packing, pairs of N-H⋯S hydrogen bonds link neighbouring mol-ecules into inversion dimers, forming R(2) (2)(8) ring motifs. The crystal structure is further stabilized by C-H⋯π inter-actions.

| S-EPMC2969932 | biostudies-literature

4-[(3-Nitro-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(10)N(6)O(2)S, the dihedral angle between the pyridine and triazole rings is 3.21 (10)°. The mol-ecule is significantly twisted about the N(t)-N(b) (t = triazole and b = benzyl-idene) bond [C-N(t)-N(b)=C = 151.64 (17)°]. In the crystal, mol-ecules are linked by weak N-H⋯N hydrogen bonds, generating C(8) chains propagating in [10[Formula: see text]].

| S-EPMC3274976 | biostudies-literature

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

Project description:The title compound, C10H10N4OS, is nearly planar with the mean planes of the hy-droxy-benzyl and triazole rings inclined at an angle of only 3.2 (7)°. In the crystal, O-H⋯N hydrogen bonds between the hy-droxy group and the triazole ring in concert with weak N-H⋯S inter-molecular inter-actions between the triazole ring and thione group form chains along [-210] enclosing R 2 (2)(8) graph-set motifs. A weak intra-molecular C-H⋯S inter-action and inter-molecular π-π inter-actions [centroid-centroid distance = 3.5990 (15) Å] are also observed.

| S-EPMC4051099 | biostudies-literature

4-(5-Bromo-2-hydroxy-benzyl-idene-amino)-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(10)H(9)BrN(4)OS, the triazole ring forms a dihedral angle of 72.05 (14)° with the benzene ring. The conformation of the mol-ecule is stabilized by intra-molecular O-H⋯·N hydrogen bonding. The crystal packing is determined by inter-molecular N-H⋯S inter-actions, a short Br⋯S contact of 3.4464 (13) Å and π-π stacking of the triazole rings and of the benzene rings (centroid-centroid distances of 3.4109 and 3.569 Å, respectively).

| S-EPMC2960248 | biostudies-literature

4-[(2-Bromo-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(10)BrN(5)S, the dihedral angle between the triazole ring and the pyridine and bromo-benzene rings are 26.42 (13) and 6.28 (13)°, respectively. The molecule exists as a thione in the solid state. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds, generating [010] C(8) chains.

| S-EPMC3393270 | 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