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4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium.

ABSTRACT: The title compound, C(17)H(17)N(5)O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14?(8)°. The N atom of the amino group adopts a trigonal configuration. Inter-moleculat C-H?O and C-H?N hydrogen bonds occur. In the crystal, mol-ecules are linked into a two-dimensional network parallel to (10[Formula: see text]) by N-H?O and N-H?N hydrogen bonds. C-H?N contacts are also observed.

SUBMITTER: Chernyshev VM

PROVIDER: S-EPMC3100060 | biostudies-literature | 2011 Apr

REPOSITORIES: biostudies-literature

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4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium.

Chernyshev Victor M VM Mazharova Anna G AG Rybakov Victor B VB

Acta crystallographica. Section E, Structure reports online 20110312 Pt 4

The title compound, C(17)H(17)N(5)O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14 (8)°. The N atom of the amino group adopts a trigonal configuration. Inter-moleculat C-H⋯O and C-H⋯N hydrogen bonds occur. In the crystal, mol-ecules are linked into a two-dimensional network parallel to (10[Formula: see text]) by N-H⋯O and N-H⋯N hydrogen bonds. C-H⋯N contacts are also observed. ...[more]

PMID: 21754149

Similar Datasets

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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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.

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2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmeth-yl)isoindoline-1,3-dione.

Project description:The title compound, C(11)H(9)N(5)O(2)S, was synthesized from N-phthaloylglycine and thio-carbohydrazide by the fusion method. This is the first report of a triazole derivative of N-phthaloylglycine. The title compound exists in the thione form. The mol-ecule is non-planar, with a dihedral angle between the isoindoline ring system and the triazole ring system of 82.24?(5)°. The crystal structure is stabilized by inter-molecular hydrogen bonding linking the mol-ecules into a three-dimensional network.

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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.

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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.

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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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3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1).

Project description:In the title compound, C(8)H(8)N(4)·C(8)H(8)N(4), two tautomers, viz. 3-phenyl-1,2,4-triazol-5-amine and 5-phenyl-1,2,4-triazol-3-amine, are crystallized together in equal amounts. The 3-phenyl-1,2,4-triazol-5-amine mol-ecule is essentially planar; the phenyl ring makes a dihedral angle of 2.3?(2)° with the mean plane of the 1,2,4-triazole ring. In the 5-phenyl-1,2,4-triazol-3-amine tautomer, the mean planes of the phenyl and 1,2,4-triazole rings form a dihedral angle of 30.8?(2)°. The ?-electron delocalization of the amino group with the 1,2,4-triazole nucleus in the 3-phenyl-1,2,4-triazol-5-amine mol-ecule is more extensive than that in the 5-phenyl-1,2,4-triazol-3-amine tautomer. The mol-ecules are linked into a two-dimensional network parallel to (100) by N-H?N hydrogen bonds.

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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.

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.

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