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4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

ABSTRACT: The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H?Cl and N-H?S hydrogen-bond inter-actions.

SUBMITTER: Ren XY

PROVIDER: S-EPMC2960705 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

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4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Ren Xiao-Yan XY Jian Fang-Fang FF

Acta crystallographica. Section E, Structure reports online 20080820 Pt 9

The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H⋯Cl and N-H⋯S hydrogen-bond inter-actions. ...[more]

PMID: 21201771

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3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:In the title compound, C(7)H(8)N(5)S(+)·Cl(-), the dihedral angle formed by the pyridine ring with the triazole ring is 10.0?(1)°. There are weak inter-molecular hydrogen-bond inter-actions in the crystal structure, involving the NH and NH(2) groups as donors, and the chloride anion, the S atom in the thio-ketone group and the unsubstituted ring N atom as acceptors.

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2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmeth-yl)isoindoline-1,3-dione.

Project description:The title compound, C(11)H(9)N(5)O(2)S, was synthesized from N-phthaloylglycine and thio-carbohydrazide by the fusion method. This is the first report of a triazole derivative of N-phthaloylglycine. The title compound exists in the thione form. The mol-ecule is non-planar, with a dihedral angle between the isoindoline ring system and the triazole ring system of 82.24?(5)°. The crystal structure is stabilized by inter-molecular hydrogen bonding linking the mol-ecules into a three-dimensional network.

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4-(5-Amino-1H-1,2,4-triazol-3-yl)pyridinium chloride monohydrate.

Project description:In the cation of the title compound, C(7)H(8)N(5) (+)·Cl(-)·H(2)O, the mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 2.3?(1)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. The N atom of the pyridine ring is protonated, forming a chloride salt. In the crystal, inter-molecular N-H?O, N-H?N, N-H?Cl and O-H?Cl hydrogen bonds link the cations, anions and water mol-ecules into layers parallel to the (1, 0, ) plane.

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4-[(E)-(3-Methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)imino-meth-yl]benzonitrile.

Project description:In the title compound, C(11)H(9)N(5)S, the dihedral angle between the mean planes of the thione-substituted triazole ring and benzonitrile ring is 4.28?(3)°. Inter-molecular N-H?S hydrogen bonds link the mol-ecules together into characteristic dimers.

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N-[(4-Amino-5-sulfanyl-idene-4,5-dihydro-1H-1,2,4-triazol-3-yl)meth-yl]-4-methyl-benzamide.

Project description:In the title compound, C(11)H(13)N(5)OS, the dihedral angle between the triazole ring and the benzene ring is 84.21?(7)°. The amino group adopts a pyramidal configuration. An intra-molecular N-H?O hydrogen bond stabilizes the mol-ecular structure and generates an S(8) ring. In the crystal, mol-ecules are linked by inter-molecular N-H?O, N-H?S, N-H?N and C-H?S hydrogen bonds into layers lying parallel to the bc plane. The crystal structure is further stabilized by aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.3330?(7)?Å].

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4,5-Di-amino-3-[(E,E)-4-(4,5-di-amino-4H-1,2,4-triazol-3-yl)buta-1,3-dien-yl]-4H-1,2,4-triazol-1-ium chloride.

Project description:The title compound, C8H13N10 (+)·Cl(-), is the monochlorhydrate salt of an aromatic bis-(di-amino-triazole). The cation is centrosymmetric, lying about an inversion centre (Ci symmetry) because the acidic H atom is disordered over two centrosymmetrically related ring N atoms, with equal multiplicity. It is noteworthy that protonation occurs at an N atom of the ring, instead of at the C-NH2 or N-NH2 amino groups. The chloride anions are also in special positions, as they lie on binary axes, and so the crystallographically independent unit contains half of a formula unit. The N atom of the C-NH2 group is sp (2)-hybridized and the amino group is coplanar with the triazole ring [dihedral angle = 5?(3)°], while the N atom of the N-NH2 amino group is pyramidal. The C=C bonds are in E conformations and the cation is flat because the conformation of the carbon chain is fully extended. The chloride anions are hexa-coordinated, in a distorted trigonal-prismatic geometry, and they are involved, as acceptors, in six hydrogen bonds. Chains of hydrogen-bonded cations, running along c and a + c, are generated by c-glide and C 2 rotation, respectively. This combination of N-H?Cl and N-H?N hydrogen bonds leads to the formation of a three-dimensional network.

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4-(4,5-Dihydro-1H-benzo[g]indazol-3-yl)pyridinium chloride dihydrate.

Project description:In the cation of the title compound, C(16)H(14)N(3) (+)·Cl(-)·2H(2)O, the cyclo-hexa-1,3-diene ring displays a screw-boat conformation and the pyridine ring is slightly twisted with respect to the pyrazole ring with a dihedral angle of 4.56?(12)°. In the crystal, ions and water mol-ecules are linked into a three-dimensional network by classical N-H?O, N-H?Cl, O-H?Cl and O-H?O hydrogen bonds and by ?-? stacking inter-actions, with centroid-centroid distances of 3.7580?(14) and 3.7794?(14)?Å.

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4-{3-[Hydr-oxy(phen-yl)meth-yl]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzene-sulfonamide.

Project description:In the title compound, C(15)H(14)N(4)O(3)S(2), the hydr-oxy group is disordered over two positions with occupancies of 0.619?(5) and 0.381?(5). The benzene ring attached to the heterocycle makes a dihedral angle of 86.92?(9)° with respect to the best plane through the five-membered ring. The crystal packing is stabilized by inter-molecular O-H?O, N-H?S, N-H?N, C-H?O and C-H?N hydrogen bonds, and N-H?? and C-H?? inter-actions.

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Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)benzoate.

Project description:In the title compound, C(13)H(15)N(3)O(3), the dihedral angle between the two aromatic ring is 51.06?(1)°. In the crystal, mol-ecules are connected by pairs of N-H?O hydrogen bonds into centrosymmetric dimers.

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4-Benzyl-3-[(1-oxidoethylidene)amino]-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-iminium.

Project description:The title compound, C(17)H(17)N(5)O, exists in the zwitterionic form with the amide group deprotonated. The mean planes of the 1,2,4-triazole and N-phenyl rings form a dihedral angle of 39.14?(8)°. The N atom of the amino group adopts a trigonal configuration. Inter-moleculat C-H?O and C-H?N hydrogen bonds occur. In the crystal, mol-ecules are linked into a two-dimensional network parallel to (10[Formula: see text]) by N-H?O and N-H?N hydrogen bonds. C-H?N contacts are also observed.

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