Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(3-Methoxy-benz-yl)-4-(2-methoxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C(17)H(17)N(3)O(2)S, the five-membered ring forms dihedral angles of 53.02 (3) and 78.57 (3)° with the 3-meth-oxy-substituted and 2-meth-oxy-substituted benzene rings, respectively. In the crystal structure, mol-ecules are linked into centrosymmetric dimers via inter-molecular N-H⋯S hydrogen bonds.

SUBMITTER: Hanif M

PROVIDER: S-EPMC2959946 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-Amino-3-[(4-methoxy-phen-yl)amino-meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(10)H(13)N(5)OS, is approximately planar, the dihedral angle between the triazole and benzene rings being 4.53 (10)°. The amino group adopts a pyramidal configuration. In the crystal structure, mol-ecules are linked into two-dimensional networks parallel to (001) by inter-molecular N-H⋯S and N-H⋯N hydrogen bonds. In addition, an S⋯S short contact of 3.3435 (7) Å is observed.

| S-EPMC2969966 | 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 π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

4-(4-Bromo-phen-yl)-1-(2,6-difluoro-benz-yl)-3-(3,4,5-trimeth-oxy-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(24)H(20)BrF(2)N(3)O(3)S, the triazole ring (r.m.s. deviation = 0.0107?Å) makes dihedral angles of 28.18?(14), 63.76?(14) and 77.01?(18)°, respectively, with the trimeth-oxy-, bromo-, and difluoro-substituted benzene rings. The C atoms of the meta meth-oxy groups are roughly coplanar with their ring [displacements = -0.289?(4) and 0.083?(7)?Å], whereas the C atom of the para group is displaced [1.117?(3)?Å]. In the crystal, inversion dimers linked by two pairs of C-H?O hydrogen bonds occur. The ring motif of the two hydrogen bonds to their symmetry-generated O-atom acceptors is R(2) (2)(8).

| S-EPMC3254440 | biostudies-literature

4-Amino-3-(3-meth-oxy-benz-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0?(5)° with the benzene ring. The meth-oxy group is approximtely coplanar with the benzene ring with a C C-O-Cmeth-yl torsion angle of 4.7?(3)°. In the crystal, N-H?S hydrogen bonds connect pairs of inversion-related mol-ecules, which are in turn connected by N-H?N hydrogen bonds into chains of rings along [010]. Weak C-H?O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).

| S-EPMC3648260 | 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

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

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

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

Project description:In the title compound, C(22)H(26)N(4)OS, the benzene rings of the (2-methyl-prop-yl)phenyl and 4-methoxy-phenyl units form dihedral angles of 66.85 (3) and 25.96 (3)°, respectively, with the triazole ring. The dihedral angle between the two benzene rings is 87.42 (2)°. The -CH(CH(3)) linkage is disordered over two orientations with occupancies of 0.907 (3) and 0.093 (3). An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. Inter-molecular N-H⋯S hydrogen bonds and C-H⋯π inter-actions are observed.

| S-EPMC2977816 | 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 ?-? [centroid-centroid distance = 3.6299?(13)?Å] and C-H?? inter-actions. A short O?O contact of 2.781?(2)?Å is also observed.

| S-EPMC2980163 | biostudies-literature

Crystal structure of 3-(adamantan-1-yl)-4-(4-chloro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007?(1)?Å] with a dihedral angle of 89.61?(5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H?S hydrogen-bonding inter-actions link the mol-ecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C-H?? inter-actions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50?(3):0.50?(3) domain ratio.

| S-EPMC4384613 | 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