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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.

ABSTRACT: 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.

SUBMITTER: Wang ZJ

PROVIDER: S-EPMC3212312 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

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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.

Wang Zhi-Jian ZJ Jia Wei-Min WM Liu Qing-Lei QL Wang Wei W

Acta crystallographica. Section E, Structure reports online 20110706 Pt 8

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⋯π inter-actions. ...[more]

PMID: 22090969

Similar Datasets

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

3-(4-Amino-3-phenyl-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(23)H(19)ClN(4)OS, the 1,2,4-triazole ring forms dihedral angles of 46.5?(2), 87.4?(2) and 80.9?(2)?Å with the three six-membered rings. Weak inter-molecular N-H?S and C-H?O hydrogen bonds consolidate the crystal packing.

| S-EPMC3152103 | biostudies-literature

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

Project description: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].

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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)°.

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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

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

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.

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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].

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rac-3-{4-[(2-Hy-droxy-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 compound, C(30)H(24)N(4)O(2)S, the four phenyl rings of the substituent groups make dihedral angles of 88.1?(2), 81.0?(2), 21.4?(2) and 44.6?(2)° with the triazole group. An intra-molecular hy-droxy-imino O-H?N hydrogen bond results in the formation of an approximately planar (r.m.s deviation = 0.0230?Å) six-membered ring.

| S-EPMC3201224 | 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.

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