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4-Ethyl-3-(3-pyrid-yl)-1H-1,2,4-triazole-5(4H)-thione 0.095-hydrate.

ABSTRACT: 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 pyridyl N atoms, forming chains parallel to the a axis.

SUBMITTER: Zareef M

PROVIDER: S-EPMC2961273 | BioStudies | 2008-01-01

REPOSITORIES: biostudies

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3-Ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(4)H(7)N(3)S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol-ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol-ecules are linked by N-H?N and N-H?S hydrogen bonds into chains running along the a axis. ?-? stacking inter-actions between the triazole rings [centroid-centroid distance = 3.740?(1)?Å and inter-planar distance = 3.376?Å] may further stabilize the structure.

1000-01-01 | S-EPMC3379377 | BioStudies

Crystal structure of 3-(adamantan-1-yl)-4-(4-chloro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007?(1)?Å] with a dihedral angle of 89.61?(5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H?S hydrogen-bonding inter-actions link the mol-ecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C-H?? inter-actions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50?(3):0.50?(3) domain ratio.

2015-01-01 | S-EPMC4384613 | BioStudies

4-Benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate.

Project description: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 links three adjacent triazole mol-ecules to form a cluster via inter-molecular O-H?S, N-H?S and N-H?O hydrogen bonds, generating a 10-membered ring of graph set R(3) (3)(10). The crystal structure is further stabilized by intra- and inter-molecular C-H?S, C-H?O and C-H?N hydrogen bonds and by ?-? stacking inter-actions involving the furyl and triazole rings of centrosymmetrically related mol-ecules, with a centroid-centroid separation of 3.470?(2)?Å.

2008-01-01 | S-EPMC2961370 | BioStudies

4-Amino-3-(4-hy-droxy-benz-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C9H10N4OS, the dihedral angle between the benzene and 1H-1,2,4-triazole-5(4H)-thione rings is 67.51?(16)°. In the crystal, mol-ecules are liked via N-H?O hydrogen bonds, forming chains along the c-axis direction. The chains are linked via O-H?S hydrogen bonds, forming corrugated layers lying parallel to the bc plane. The layers are linked via N-H?N and N-H?S hydrogen bonds, forming a three-dimensional network.

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4-Amino-3-(4-pyrid-yl)-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C(7)H(7)N(5)S, the pyridyl and triazole rings form a dihedral angle of 20.07?(6)°. Inter-molecular N-H?N hydrogen bonds link the mol-ecules into chains extended in the direction [10]. Further stability is provided by ??? stacking inter-actions, indicated by short distances between the centroids of triazole rings [3.480?(5)?Å] and pyridyl rings [3.574?(5)?Å] of neighbouring mol-ecules.

1000-01-01 | S-EPMC2915274 | BioStudies

The crystal structures of three 3-methyl-1H-1,2,4-triazole-5-thio-nes, including a second polymorph of 4-[(E)-(5-bromo-2-hy-droxy-benzyl-idene)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.

Project description: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 having occupancy 0.5: two independent N-H?S hydrogen bonds link the mol-ecules of compound (I) into complex sheets. The non-H atoms in the mol-ecules of 4-[(E)-(3,4-di-meth-oxy-benzyl-idene)amino]-3-methyl-1H-1,2,4-tri-azol-5(4H)-thione, C12H14N4O2S, (II), despite lying in general positions are close to planar, with a dihedral angle between the two rings of 6.31?(10)°: the mol-ecules of compound (II) are linked by a three-centre N-H?(O)2 hydrogen bond into a C(10)C(11)[R 1 (2)(5)] chain of rings. A second polymorph of 4-[(E)-(5-bromo-2-hy-droxy-5-bromo-benzyl-idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C10H9BrN4OS, (III), has been identified; the non-H atoms are nearly co-planar with a dihedral angle between the two rings of 1.9?(4)°. There is an intra-molecular O-H?N hydrogen bond and the mol-ecules are linked by N-H?S hydrogen bonds, forming centrosymmetric R 2 (2)(8) dimers. Comparisons are made with some related structures.

2015-01-01 | S-EPMC4555427 | BioStudies

3-Ethyl-4-[(E)-2-methyl-benzyl-idene-amino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:Crystals of the title compound, C(12)H(14)N(4)S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4-triazole-5(4H)-thione and 2-methyl-benzaldehyde. In the mol-ecular structure, there is a short N=C double bond [1.255?(2)?Å], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75?(11)°. A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent mol-ecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482?Å, indicating the existence of ?-? stacking in the crystal structure.

2008-01-01 | S-EPMC2962033 | BioStudies

[1H-1,2,4-Triazole-5(4H)-thione-?S]bis-(tri-phenyl-phosphane-?P)(nitrato-?O)silver(I) methanol monosolvate.

Project description:In the title complex, [Ag(NO3)(C2H3N3S)(C18H15P)2]·CH3OH, the Ag(I) ion exhibits a distorted tetra-hedral coordination geometry formed by two P atoms from two tri-phenyl-phosphine ligands, one S atom from a 1H-1,2,4-triazole-5(4H)-thione ligand and one O atom from a nitrate ion. In the crystal, complex and solvent mol-ecules are linked by O-H?O and N-H?O hydrogen bonds forming a chain along the b-axis direction. The chains are linked by weak C-H?O hydrogen bonds forming a two-dimensional supra-molecular architecture parallel to (001). In addition, an intra-molecular N-H?O hydrogen bond is observed.

2014-01-01 | S-EPMC3998265 | BioStudies

4-[(2-Bromo-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(10)BrN(5)S, the dihedral angle between the triazole ring and the pyridine and bromo-benzene rings are 26.42?(13) and 6.28?(13)°, respectively. The molecule exists as a thione in the solid state. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating [010] C(8) chains.

1000-01-01 | S-EPMC3393270 | BioStudies

4-[(5-Bromo-2-hy-droxy-benzyl-idene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The asymmetric unit of the title compound, C(12)H(13)BrN(4)OS, contains two independent mol-ecules in which the dihedral angles between the triazole and benzene rings are 2.9?(3) and 7.5?(3)°. The thione group is of the form R(2)C=S. An intra-molecular O-H?N hydrogen bond occurs in each mol-ecule. The crystal structure features weak N-H?S inter-actions and ?-? stacking of the benzene rings [centroid-centroid distance = 3.667?(3)?Å].

1000-01-01 | S-EPMC3379270 | BioStudies

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