3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione
نویسندگان
چکیده
The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.
منابع مشابه
The crystal structures of three 3-methyl-1H-1,2,4-triazole-5-thiones, including a second polymorph of 4-[(E)-(5-bromo-2-hydroxybenzylidene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione and a redetermination of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione
The structures of three 3-methyl-1H-1,2,4-triazole-5-thione derivatives are reported. The structure of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C3H6N4S, (I), has been redetermined with an improved model for the H atoms: the non-H atoms of (I) all lie on mirror planes in space group Pbcm, and the H atoms of the methyl group are disordered over two sets of reflection-related atomic sites ...
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The title compound, C(9)H(10)N(4)S·0.095H(2)O, consists of discrete 4-ethyl-3-(3-pyrid-yl)-1H-1,2,4-triazole-5(4H)-thione mol-ecules and a disordered mol-ecule of water of hydration with partial occupancy, lying on a twofold rotation axis. The dihedral angle between the pyridine and triazole rings is 41.73 (8)°. In the crystal structure, mol-ecules are hydrogen bonded via triazole NH groups and...
متن کامل3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione
The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007 Å) with a dihedral angle of 86.90 (7)°. In the crystal, molecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers that enclose R 2 (2)(8) loops. The crystal packing is further stabilized by weak C-H⋯...
متن کامل4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate
In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent mol-ecules of 4-benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione and a water mol-ecule of hydration. The conformation of the two organic mol-ecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63 (15) and 17.66 (13)°. The water mol-ecule of hydration ...
متن کامل3-Ethyl-4-[(E)-(4-fluorobenzylidene)amino]-1H-1,2,4-triazole-5(4H)-thione
In the title compound, C(11)H(11)FN(4)S, the dihedral angle between the 1,2,4-triazole ring and the benzene ring is 25.04 (12)° and an intra-moleuclar C-H⋯S inter-action leads to an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds generate R(2) (2)(8) loops.
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