Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-(3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate.

ABSTRACT: The title compound, C7H11N3O2S, exists in the 5-thioxo tautomeric form. The 1,2,4-triazoline ring is essentially planar, with a maximum deviation of 0.010?(2)?Å for the substituted N atom. The ethyl acetate substituent is almost planar, with a maximum deviation of 0.061?(4)?Å for the methyl-ene C atom of the eth-oxy group. The angle between the mean plane of this substituent and the mean plane of the 1,2,4-triazoline ring is 89.74?(8)°. In the crystal, mol-ecules are linked by a combination of N-H?S, C-H?N and C-H?O hydrogen bonds into chains parallel to [100].

SUBMITTER: Karczmarzyk Z

PROVIDER: S-EPMC3588816 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-(3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate.

Karczmarzyk Zbigniew Z Pitucha Monika M Wysocki Waldemar W Fruziński Andrzej A Olender Ewa E

Acta crystallographica. Section E, Structure reports online 20121103 Pt 12

The title compound, C7H11N3O2S, exists in the 5-thioxo tautomeric form. The 1,2,4-triazoline ring is essentially planar, with a maximum deviation of 0.010 (2) Å for the substituted N atom. The ethyl acetate substituent is almost planar, with a maximum deviation of 0.061 (4) Å for the methyl-ene C atom of the eth-oxy group. The angle between the mean plane of this substituent and the mean plane of the 1,2,4-triazoline ring is 89.74 (8)°. In the crystal, mol-ecules are linked by a combination of N ...[more]

PMID: 23468781

Similar Datasets

N-[(4-Amino-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-3-yl)meth-yl]-4-methyl-benzamide.

Project description:In the title compound, C(11)H(13)N(5)OS, the dihedral angle between the triazole ring and the benzene ring is 84.21?(7)°. The amino group adopts a pyramidal configuration. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular structure and generates an S(8) ring. In the crystal, mol-ecules are linked by inter-molecular N-H?O, N-H?S, N-H?N and C-H?S hydrogen bonds into layers lying parallel to the bc plane. The crystal structure is further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.3330?(7)?Å].

| S-EPMC2983242 | biostudies-literature

3-[4-(2-Chloro-benzyl-idene-amino)-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(25)H(21)ClN(4)OS, the triazole ring forms dihedral angles of 47.9?(2), 84.5?(2) and 3.9?(2)° with the two phenyl rings and the chloro-phenyl ring, respectively. The chloro-phenyl ring, the triazole ring and the conjugative linker between the two aromatic rings are nearly coplanar with an r.m.s. deviation of 0.0483?(2)?Å and a maximum deviation of 0.0911?(2)?Å.

| S-EPMC3200689 | biostudies-literature

rac-3-{4-[(Furan-2-ylmethyl-idene)-amino]-3-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(23)H(20)N(4)O(2)S, the triazole ring forms dihedral angles of 150.3?(2), 77.3?(2) and 77.6?(2)°, respectively, with the furan ring and the phenyl rings. The furan ring is almost perpendicular to the central phenyl ring, making a dihedral angle of 86.0?(3)°.

| S-EPMC3201430 | biostudies-literature

Ethyl 4-{[3-(adamantan-1-yl)-4-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]meth-yl}piperazine-1-carboxyl-ate.

Project description:The title mol-ecule, C(26)H(35)N(5)O(2)S, displays a chair-shaped piperazine ring, as well as a planar triazole ring whose phenyl substituent is perpendicular to the mean plane of the five-membered ring [dihedral angle = 90.00?(13)°]. The methyl-ene substituent on the piperazine ring occupies an equatorial site. Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure. The crystal studied was a non-merohedral twin, with a 33.9?(3)% minor component.

| S-EPMC3275271 | biostudies-literature

Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoate.

Project description:In the title compound, C(13)H(15)N(3)O(3), the dihedral angle between the two aromatic ring is 51.06?(1)°. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into centrosymmetric dimers.

| S-EPMC2979362 | biostudies-literature

3-(4-Amino-3-ethyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3-(2-chloro-phen-yl)-1-phenyl-propan-1-one.

Project description:In the title mol-ecule, C(19)H(19)ClN(4)OS, the 1,2,4-triazole ring forms dihedral angles of 86.0?(2) and 65.6?(2)° with the phenyl and chloro-phenyl rings, respectively. In the crystal, inter-molecular N-H?S and N-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers, which are further linked into chains in [001] via weak C-H?? inter-actions.

| S-EPMC3212312 | biostudies-literature

3-[3-Methyl-4-(4-nitro-benzyl-idene-amino)-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-1,3-diphenyl-propan-1-one dichloro-methane monosolvate.

Project description:In the title compound, C(25)H(21)N(5)O(3)S·CH(2)Cl(2), the dichloro-methane solvent mol-ecule is disordered over four positions, with an occupancy ratio of 0.271?(3):0.3884?(18):0.298?(2):0.0424?(15). The 1,2,4-triazole ring makes dihedral angles of 47.3?(2)/87.3?(2) and 3.6?(2)° with the phenyl and nitro-phenyl rings, respectively. An intra-molecular C-H?S hydrogen bond results in the formation of an almost planar six-membered ring [r.m.s. derivation = 0.0051?(2)?Å]. Inter-molecular C-H?O hydrogen bonding consolidates the structure.

| S-EPMC3247519 | biostudies-literature

rac-3-{4-[(4-Nitro-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(30)H(23)N(5)O(3)S, the 1,2,4-triazole ring is approximately planar (r.m.s. deviation = 0.006?Å), and forms dihedral angles of 66.0?(2), 65.1?(2), 30.1?(2) and 28.1?(2)° with the four phenyl rings. The phenyl ring of the benzyl group directly attached to the triazole ring is almost perpendicular to the nitro-phenyl ring, making a dihedral angle of 84.9?(2)°.

| S-EPMC3201282 | biostudies-literature

3-{4-[(4-Meth-oxy-benzyl-idene)amino]-3-phenyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-1,3-diphenyl-propan-1-one.

Project description:In the title mol-ecule, C(31)H(26)N(4)O(2)S, the phenyl ring attached to the 1,2,4-triazole ring forms dihedral angles of 65.4?(2), 63.4?(2) and 62.2?(2)° with the other three rings. The 1,2,4-triazole ring makes dihedral angles of 78.0?(2), 87.9?(2), 24.9?(2) and 62.8?(2)° with three phenyl rings and the methoxyphenyl ring.

| S-EPMC3200732 | biostudies-literature

Di-?2-ethano-lato-octa-methyl-bis-(?-4-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-ido-?(2) N (1):N (2))di-?3-oxido-tetra-tin(IV).

Project description:The tetra-nuclear title compound, [Sn4(CH3)8(C2H5O)2O2(C3H4N3S)2], lies about a center of inversion; the mol-ecule features a three-rung-staircase Sn4O4 core in which two Sn(IV) atoms are bridged by the 4-methyl-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-1-ide group. The negatively charged N atom of the group binds to the terminal Sn(IV) atom at a shorter distance [Sn-N = 2.240?(3)?Å] compared with the neutral N atom that binds to the central Sn(IV) atom [Sn? N = 2.641?(3)?Å]. The terminal Sn(IV) atom is five-coordinate in a cis-C2SnNO2 trigonal-bipyramidal geometry [C-Sn-C = 127.5?(2)°], whereas the central Sn(IV) atom is six-coordinate in a C2SnNO3 skew-trazepoidal bipyramidal geometry [C-Sn-C = 145.0?(2)°].

| S-EPMC3588786 | 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