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1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

ABSTRACT: In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72?(4)°. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link the mol-ecules. There are C-H?? contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak ?-? contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547?(1)?Å].

SUBMITTER: Ozel Guven O

PROVIDER: S-EPMC2962216 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

Ozel Güven Ozden O Tahtacı Hakan H Coles Simon J SJ Hökelek Tuncer T

Acta crystallographica. Section E, Structure reports online 20080726 Pt 8

In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72 (4)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak π-π contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547 (1) Å]. ...[more]

PMID: 21203297

Similar Datasets

1-(4-Meth-oxy-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone.

Project description:In the title compound, C(11)H(11)N(3)O(2), the dihedral angle between the central ethanone fragment and the 4-meth-oxy-phenyl group is 2.9?(2)°, while that between the ethanone fragment and the triazole ring is 83.4?(2)°. The dihedral angle between the planes of the triazole and benzene rings is 81.7?(1)°. The 4-meth-oxy-phenyl group is cis with respect to the ethanone fragment O atom across the exocyclic C-C bond. In the crystal, mol-ecules are linked by C-H?N inter-actions into C(9) chains along [001].

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

Project description:In the title compound, C(10)H(11)N(3)O, the planar five- and six-membered rings are nearly parallel to each other, making a dihedral angle of 2.52?(5)°. Weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers and strong inter-molecular O-H?N hydrogen bonds link the dimers into infinite chains along the b axis.

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(Z)-1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone oxime.

Project description:In the title compound, C(10)H(8)F(2)N(4)O, the dihedral angle between the rings is 65.4 (1)°. In the crystal, inter-molecular O-H⋯N and C-H⋯F hydrogen bonds link the mol-ecules in a stacked arrangement along the a and c axes, respectively.

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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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1-(4-Bromo-phen-yl)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)meth-yl]-4-phenyl-4H-1,2,4-triazol-3-ylsulfan-yl}ethanone.

Project description:The title compound, C(22)H(20)BrN(5)OS, is a potent new fungicide. The planes of the phenyl and pyrozole rings are almost perpendicular, making a dihedral angle of 86.5?(4)°. There are two non-classical inter-molecular C-H?O and C-H?N hydrogen bonds in the crystal structure.

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N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea.

Project description:The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate}, C(12)H(13)N(5)O(2)S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N-H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the mol-ecules form two types of inversion dimers. Inter-molecular hydrogen bonds are arranged in R(2) (2)(6) and R(2) (2)(8) graph-set motifs, together forming a network parallel to (111).

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2-Bromo-2-(5-bromo-1H-1,2,4-triazol-1-yl)-1-(2,4-difluoro-phen-yl)ethanone.

Project description:In the title compound, C(10)H(5)Br(2)F(2)N(3)O, the mean planes of the benzene and triazole rings form a dihedral angle of 84.86 (2)°. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into extended chains propagating along the c axis.

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1-{4-[(1H-1,2,4-Triazol-1-yl)meth-yl]benz-yl}-1H-1,2,4-triazol-4-ium perchlorate.

Project description:In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (-), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C(2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75?(7)° with the plane of the benzene ring. In the crystal, inter-molecular N-H?N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supra-molecular chain. Weak inter-molecular C-H?N and C-H?O hydrogen bonding is also present.

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2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine.

Project description:In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949?(1)?Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52?(4) and 2.51?(5)°, respectively. The central pyridine ring forms dihedral angles of 5.57?(1) and 1.71?(1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H?N hydrogen bonds. The crystal structure is further consolidated by ?-? stacking [centroid-to-centroid distances 3.599?(10) and 4.769?(13)?Å].

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3-Benzyl-sulfanyl-5-(4-phenyl-1H-1,2,3-triazol-1-ylmeth-yl)-4H-1,2,4-triazol-4-amine.

Project description:The mol-ecule of the title compound, C(18)H(17)N(7)S, is non-planar, with a dihedral angle of 71.4?(4)° between the two triazole rings, and an angle of 15.5?(3)° between the two phenyl rings. An intra-molecular N-H?S hydrogen bond forms a five-membered ring.

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