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1-(4-Chloro-2-fluoro-5-nitro-phen-yl)-4-difluoro-methyl-3-methyl-1H-1,2,4-triazol-5(4H)-one.

ABSTRACT: In the title compound, C(10)H(6)ClF(3)N(4)O(3), the dihedral angle between the benzene ring and the triazolone ring is 59.9?(1)°, while the nitro substituent subtends an angle of 39.5?(1)° to the benzene ring plane. In the crystal, pairs of mol-ecules form inversion dimers via C-H?O hydrogen bonds.

SUBMITTER: Yang L

PROVIDER: S-EPMC3344505 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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1-(4-Chloro-2-fluoro-phen-yl)-4-difluoro-methyl-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the crystal structure of the title compound, C(10)H(7)ClF(3)N(3)O, pairs of mol-ecules are connected into dimers via pairs of C-H⋯O hydrogen bonds. The dihedral angle between the benzene ring and attached triazolone ring is 53.2 (1)°.

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1-(4-Chloro-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

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1-(4-Methoxy-phen-yl)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C(10)H(11)N(3)O(2), the triazole ring has a dihedral angle of 11.55 (2)° relative to the benzene ring. The crystal packing is stabilized by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds, and by weak π-π stacking inter-actions [centroid-to-centroid distance = 3.545 (3) Å].

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4-n-Butyl-3-(3-methyl-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Project description:In the mol-ecule of the title compound, C(13)H(17)N(3)O, the two rings make a dihedral angle of 56.63 (13)°. Mol-ecules are linked by strong N-H⋯O inter-molecular hydrogen bonds into chains running along the c axis.

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3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the crystal structure of the title triazole compound, C(14)H(9)ClN(4)O(2)S, mol-ecules are connected into centrosymmetric dimers by pairs of N-H⋯S hydrogen bonds. In addition, there are weak C-H⋯N hydrogen bonds stabilizing the crystal structure. The dihedral angles between the triazole ring and the two benzene rings are 73.0 (4) and 72.9 (4)°.

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1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the rings is 22.90?(4)°. In the crystal, C-H?F and O-H?N hydrogen bonds link the mol-ecules into chains along [010].

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1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the mean planes of the triazole and benzene rings is 20.6?(2)°. In the crystal, mol-ecules are linked by strong O-H? N hydrogen bonds into chains with graph-set notation C(9) along [100]. Weak C-H?N and C-H?F inter-actions are also observed.

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Project description:In the title mol-ecule, C(17)H(10)F(3)N(3)O, the C=C bond connecting the triazole ring and 4-fluoro-phenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3?(1) and 63.5?(1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, respectively. The dihedral angle between the two benzene rings is 51.8?(1)°.

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(Z)-3-(4-Chloro-phen-yl)-1-(2,4-difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(10)ClF(2)N(3)O, contains three independent mol-ecules. In each mol-ecule, the C=C bond has a cis conformation with respect to the triazole and chloro-phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro-phenyl benzene rings, respectively, are 20.10?(14) and 73.22?(15), 25.31?(15) and 84.44?(15), and 16.44?(13) and 61.72?(14)° in the three mol-ecules while the dihedral angles between the benzene rings are 66.54?(13), 85.82?(12) and 58.37?(12)°.

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3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26 (13) and 9.5 (3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

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