Browse
Submit Data
Databases
API
Help

Dataset Information

42 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: 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.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969932 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Fun Hoong-Kun HK Loh Wan-Sin WS Vinayaka A C AC Kalluraya B B

Acta crystallographica. Section E, Structure reports online 20090808 Pt 9

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. ...[more]

PMID: 21577498

Similar Datasets

(E)-4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1-(morpholino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate.

Project description:In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol-ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol-ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluoro-phenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak inter-molecular C-H⋯π inter-action.

| S-EPMC2979111 | biostudies-literature

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

Project description:In the title compound, C(14)H(19)N(3)S, the dihedral angle between the mean planes of the five- and six-membered rings is 74.69 (4)°. Pairs of inter-molecular N-H⋯S inter-actions link neighbouring mol-ecules into dimers with R(2) (2)(8) ring motifs. These dimers are then linked together by the same type of inter-actions into an infinite one-dimensional chain along the b axis.

| S-EPMC2968424 | biostudies-literature

(E)-4-(4-Hydr-oxy-3-methoxy-benzyl-idene-amino)-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The asymmetric unit of the title compound, C(22)H(26)N(4)O(2)S, contains two crystallographically independent mol-ecules (A and B). The isobutyl unit of mol-ecule B is disordered over two orientations with refined occupancies of 0.785 (6) and 0.215 (6). In each mol-ecule, intra-molecular C-H⋯S hydrogen bonds generate S(6) ring motifs. The essentially planar 1,2,4-triazole rings [r.m.s. deviations of 0.004 (2) and 0.011 (2) Å, in A and B respectively] form dihedral angles of 85.86 (12), 8.38 (10)°, respectively, with the isobutyl-substituted phenyl ring and the 2-methoxy-phenol substituent in mol-ecule A [89.26 (13) and 2.46 (10)°, respectively, in B]. In the crystal structure, inter-molecular N-H⋯N and N-H⋯S hydrogen bonds link neighbouring mol-ecules, generating R(2) (2)(7) ring motifs. These molecules are further inter-connected into extended chains along [20] by inter-molecular O-H⋯O hydrogen bonds. The crystal structure is further stabilized by π-π [centroid-centroid distance = 3.6299 (13) Å] and C-H⋯π inter-actions. A short O⋯O contact of 2.781 (2) Å is also observed.

| S-EPMC2980163 | 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-Bromo-benzyl-ideneamino)-1-(diphenyl-amino-meth-yl)-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(34)H(34)BrN(5)S, the two phenyl rings of the diphenyl-amino-methyl group are inclined at an angle of 73.86 (8)° and they form dihedral angles of 74.04 (8) and 48.74 (8)° with the triazole ring. Intra-molecular C-H⋯S hydrogen bonds generate S(6) and S(5) ring motifs. The crystal structure is stabilized by weak C-H⋯π inter-actions.

| S-EPMC2961489 | biostudies-literature

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

Project description: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.

| S-EPMC3344533 | 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-[(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