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4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504?(5) and 0.496?(5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751?(19) and 0.249?(19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63?(11) and 21.8?(3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol-ecules exist as centrosymmetric N-H?S hydrogen-bonded dimers.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969682 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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4-[(E)-4-Bromo-benzyl-ideneamino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Fun Hoong-Kun HK Jebas Samuel Robinson SR Sujith K V KV Kalluraya Balakrishna B

Acta crystallographica. Section E, Structure reports online 20090520 Pt 6

In the title compound, C(21)H(23)BrN(4)S, the 4-bromo-benzyl-idene group is disordered over two orientations with occupancies of 0.504 (5) and 0.496 (5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751 (19) and 0.249 (19). The benzene rings of the isobutylphenyl and bromo-phenyl (major disorder component) groups form dihedral angles of 71.63 (11) and 21.8 (3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related m ...[more]

PMID: 21583193

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4-(4-Bromo-benzyl-ideneamino)-1-(diphenyl-amino-meth-yl)-3-[1-(4-isobutyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

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4-[(E)-4-Bromo-benzyl-ideneamino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.

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4-(4-Bromo-benzyl-ideneamino)-3-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1-(mor-phol-ino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione.

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3-{1-[4-(2-Methyl-prop-yl)phen-yl]eth-yl}-1-(morpholinometh-yl)-4-(4-nitro-benzyl-ideneamino)-1H-1,2,4-triazole-5(4H)-thione.

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(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.

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(E)-1-[(Diphenyl-amino)meth-yl]-4-(4-fluoro-benzyl-ideneamino)-3-[1-(4-iso-butyl-phen-yl)eth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title 1,2,4-triazole compound, C(34)H(34)FN(5)S, exists in a trans configuration with respect to the acyclic C=N bond. An intra-molecular C-H?S contact generates a six-membered ring, producing an S(6) ring motif. The essentially planar 1,2,4-triazole ring [maximum deviation 0.008?(1)?Å] is inclined at 21.43?(5) and 83.03?(6)°, respectively, with respect to the flurophenyl unit and the isobutyl-substituted benzene ring. The diphenyl-amino unit is not planar, as indicated by the dihedral angle between two phenyl rings of 76.95?(6)°. The crystal structure is stabilized by C-H?? and ?-? [centroid-centroid distance = 3.6169?(6)?Å] inter-actions; mol-ecules are stacked along the b axis.

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Project description:In the title compound, C(17)H(14)ClN(5)OS, the dihedral angles formed by the two benzene rings with the triazole ring are 66.88 (3) and 19.16 (3)°, and the benzene rings are inclined to each other with a dihedral angle of 78.40 (3)°. Inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the (100) planes, and centrosymmetric π-π stacking inter-actions [centroid-centroid distance = 3.7717 (5) Å] are formed between benzene rings in neighbouring layers.

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