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

ABSTRACT: 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)°.

SUBMITTER: Ren DM

PROVIDER: S-EPMC3344009 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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.

Project description: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.

| S-EPMC3344505 | biostudies-literature

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

Project description:In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intra-molecular C-H⋯O inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops and C-H⋯O inter-actions link the dimers into [100] chains. Weak π-π stacking inter-actions [centroid-centroid distance = 3.644 (1) Å] are also observed.

| S-EPMC3998536 | biostudies-literature

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 ?-? stacking inter-actions [centroid-to-centroid distance = 3.545?(3)?Å].

| S-EPMC2959649 | biostudies-literature

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.

| S-EPMC2962021 | biostudies-literature

4-(2,3-Dihydroxybenzyl-ideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:All the non-H atoms of the title compound, C(10)H(10)N(4)O(3), are almost coplanar, the maximum deviation from planarity being 0.065?(3)?Å. The dihedral angle between the aromatic rings is 1.66?(6)°. The mol-ecule adopts the enol-imine tautomeric form with an intra-molecular hydrogen-bonding inter-action between the Schiff base N atom and the hydr-oxy group. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2972010 | biostudies-literature

3-Meth-oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate.

Project description:In the title hydrate, C(4)H(7)N(3)O(2)·H(2)O, all the non-H atoms lie on a crystallographic mirror plane. The H atoms of both methyl groups are disordered over two sets of sites. In the crystal, N-H?O(w) and O(w)-H?O(k) (w = water and k = ketone) hydrogen bonds link the components into (010) sheets.

| S-EPMC3379480 | biostudies-literature

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

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)°.

| S-EPMC3344134 | biostudies-literature

4-Amino-3-(4-hydroxy-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(8)H(8)N(4)O(2), is nearly planar, with a dihedral angle between the rings of 1.1 (1)°. Adjacent mol-ecules are linked into a layered structure by hydr-oxy-oxo O-H⋯O and triazol-yl-hydr-oxy N-H⋯O hydrogen bonds. Only one of the H atoms of the pyramidal amino group is engaged in building up the infinite layer. The second H atom of the amino group also shows hydrogen-bonding inter-actions, linking adjacent layers into a three-dimensional network.

| S-EPMC2960044 | biostudies-literature

(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)°.

| S-EPMC3379402 | biostudies-literature

2-Ethyl-sulfanyl-7-fluoro-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:The asymmetric unit of the title compound, C(13)H(10)FN(3)OS(2), contains two independent mol-ecules, which differ slightly in the relative orientations of the triazole and ethyl-sulfanyl groups with respect to the planar thio-chromen-4-one frameworks. The dihedral angles between the mean planes of the triazole groups and the corresponding six-membered C(5)OS rings are 56.8 (1) and 52.9 (1)°, while the S-C-S-C dihedral angles are -11.7 (2) and -16.3 (2)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules in a stacked arrangement along the a axis. A weak intramolecular C-H⋯·O interaction results in the formation of a non-planar five-membered ring.

| S-EPMC3007947 | biostudies-literature

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