Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Ethyl-5-methyl-4-phenyl-5H-1,2,4-triazol-3(4H)-thione.

ABSTRACT: The five-membered ring of the title compound Δ(1)-1,2,4-triazoline-5-thione, C(11)H(13)N(3)S, is almost planar (r.m.s. deviation = 0.009 Å); the phenyl ring is aligned at 84.6 (2)° with respect to the five-membered ring. The crystal studied was a racemic twin with an approximate 20% minor twin component. Weak inter-molecular C-H⋯N hydrogen bonding is present in the crystal structure.

SUBMITTER: Tan KW

PROVIDER: S-EPMC3007980 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-Amino-1-(2-benzoyl-1-phenyl-eth-yl)-3-phenyl-1H-1,2,4-triazol-5(4H)-thione.

Project description:In the title compound, C(23)H(20)N(4)OS, the two phenyl rings of the diphenyl-propanone fragment form a dihedral angle of 86.8?(1)°, and the third phenyl ring attached to the triazole ring is twisted from the latter at 40.1?(1)°. In the crystal, mol-ecules are paired into centrosymmetric dimers via pairs of inter-molecular N-H?O and N-H?S hydrogen bonds.

| S-EPMC3051625 | biostudies-literature

3-Methyl-sulfanyl-5-phenyl-4H-1,2,4-triazol-4-amine-water (6/1).

Project description:In the title compound, 6C(9)H(10)N(4)S·H(2)O, the dihedral angle between the five-membered triazole ring and the phenyl ring is 44.33?(16)°. The solvent water molecule is disordered about a special position with symmetry and its occupancy cannot be greater than 0.1667. The crystal structure is stabilized by inter-molecular N-H?N and C-H?N hydrogen bonds.

| S-EPMC2969018 | 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 ?-? stacking in the crystal structure.

| S-EPMC2962033 | biostudies-literature

4-(2-Methoxy-phenyl)-3-(3,4,5-tri-methoxy-phen-ethyl)-2H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(20)H(23)N(3)O(4)S, is an important biologically active heterocyclic compound. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 78.60 (3) (trimethoxyphenyl ring) and 71.57 (3)° (methoxyphenyl ring). In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into infinite chains along the c axis.

| S-EPMC2924210 | 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. ?-? 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-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(8)N(4)S, the planar triazole ring forms a dihedral angle of 13.7?(2)° with the phenyl ring. The crystal structure is stabilized by inter-molecular N-H?S hydrogen-bond inter-actions, linking the mol-ecules into chains along the a axis.

| S-EPMC2961480 | biostudies-literature

3-(1-Adamant-yl)-4-amino-1-(2-benzoyl-1-phenyl-eth-yl)-1H-1,2,4-triazol-5(4H)-thione.

Project description:In the title compound, C(27)H(30)N(4)OS, the 3-(adamantan-1-yl)-4-amino-1H-1,2,4-triazole-5(4H)-thione unit and the O atom are each disordered over two sets of sites with refined site-occupancies of 0.7630?(13) and 0.2370?(13). The 1,2,4-triazole ring of the major component forms dihedral angles of 62.61?(17) and 61.93?(16)° with the benzene rings, while that of the minor component makes corresponding angles of 86.3?(4) and 79.1?(4)°. The dihedral angle between the benzene rings is 39.21?(16)°. The mol-ecular structure is stabilized by an intra-molecular C-H?N hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?S hydrogen bonds.

| S-EPMC3344558 | biostudies-literature

4-{[(E)-(3-Phenyl-1H-pyrazol-4-yl)methyl-idene]amino}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(12)H(10)N(6)S, a weak intra-molecular C-H?S hydrogen bond stabilizes the mol-ecular conformation. The pyrazole and triazole rings form a dihedral angle of 17.82?(8)°. The mol-ecule adopts an E configuration with respect to the central C=N double bond. In the crystal, inter-molecular N-H?N and N-H?S hydrogen bonds link mol-ecules into chains propagating in [20[Formula: see text]].

| S-EPMC3212330 | biostudies-literature

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

Project description:The mol-ecule of the title compound, C(4)H(7)N(3)S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol-ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol-ecules are linked by N-H?N and N-H?S hydrogen bonds into chains running along the a axis. ?-? stacking inter-actions between the triazole rings [centroid-centroid distance = 3.740?(1)?Å and inter-planar distance = 3.376?Å] may further stabilize the structure.

| S-EPMC3379377 | biostudies-other

2-Methyl-sulfanyl-1,2,4-triazolo[1,5-a]quinazoline-5(4H)-thione.

Project description:In the title compound, C10H8N4S2, comprising fused six-, six- and five-membered rings, the mol-ecule is close to being planar (r.m.s. deviation of the non-H atoms = 0.041?Å). The S-bound methyl group is folded away from the single N atom of the triazole ring and the NH group of the six-membered ring, allowing for the formation of centrosymmetric eight-membered {?HNCN}2 synthons in the crystal. The resulting inversion dimers are connected into supra-molecular stacks aligned along the b-axis direction by ?-? inter-actions [centroid-centroid distances = 3.6531?(12) and 3.7182?(12)?Å].

| S-EPMC3588520 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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