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3-(1-Adamant-yl)-1-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: The title compound, C(25)H(35)N(5)OS, is a functionalized triazoline-3-thione with substituted piperazine and adamantyl substituents attached at the 2- and 5-positions, respectively, of a triazole spacer with an approximately C-shaped conformation of the mol-ecule. The piperazine ring adopts a chair conformation.

SUBMITTER: Al-Tamimi AM

PROVIDER: S-EPMC3006920 | biostudies-literature |

REPOSITORIES: biostudies-literature

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3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C26H37N5OS, the piperazine ring adopts a chair conformation. The triazole ring forms dihedral angles of 67.85?(9) and 59.41?(9)° with the piperazine and benzene rings, respectively, resulting in an approximate V-shaped conformation for the mol-ecule. An intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The crystal structure features C-H?? inter-actions, producing a two-dimensional supramolecular architecture.

| S-EPMC3914072 | biostudies-literature

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

Project description:In the title mol-ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0?(5)° with the benzene ring. The meth-oxy group is approximtely coplanar with the benzene ring with a C C-O-Cmeth-yl torsion angle of 4.7?(3)°. In the crystal, N-H?S hydrogen bonds connect pairs of inversion-related mol-ecules, which are in turn connected by N-H?N hydrogen bonds into chains of rings along [010]. Weak C-H?O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).

| S-EPMC3648260 | biostudies-literature

3-(Adamantan-1-yl)-4-phenyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title mol-ecule, C(29)H(35)N(5)S, displays a chair-shaped piperazine ring, as well as an approximately planar triazole ring (r.m.s. deviation = 0.001?Å) whose phenyl substituent is nearly perpendicular to the mean plane of the five-membered ring [dihedral angle = 88.9?(1)°]. The substituents on the piperazine ring occupy equatorial sites. In the crystal, the adamantyl cage is disordered over two sets of sites with a major component of 67.8?(5)%. Weak inter-molecular C-H?S hydrogen bonding is present in the crystal.

| S-EPMC3275029 | biostudies-literature

3-(Adamantan-1-yl)-4-ethyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(25)H(35)N(5)S, has an approximately C-shaped conformation. The dihedral angle between the triazole and phenyl planes is 79.5?(2)°. The crystal structure consists of infinite chains parallel to the b axis, constructed by C-H?S hydrogen bonds between translation-related mol-ecules. Adjacent chains are linked via weak C-H?C inter-actions between the adamantyl and phenyl groups.

| S-EPMC3414308 | biostudies-literature

3-(Adamantan-1-yl)-1-[(4-benzyl-piperazin-1-yl)meth-yl]-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C26H37N5S, the piperazine ring adopts a chair conformation with the exocyclic N-C bonds in pseudo-equatorial orientations. The piperazine ring (all atoms) subtends dihedral angles of 79.47?(9) and 73.07?(9)° with the triazole and benzene rings, respectively, resulting in an approximate U-shape for the mol-ecule. No significant inter-molecular inter-actions are observed in the crystal.

| S-EPMC3885067 | biostudies-literature

3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione dichloro-methane hemisolvate.

Project description:The asymmetric unit of the title dichloro-methane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantan-yl/triazole derivative and half a CH(2)Cl(2) mol-ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N-N-C-N torsion angle = -79.9?(3)°] so that to a first approximation, the mol-ecule has an L-shape. Linear supra-molecular chains parallel to [001] are formed via C-H?S inter-actions. Two such chains are linked into a double chain via C-H?Cl inter-actions involving the disordered CH(2)Cl(2) mol-ecules of solvation.

| S-EPMC3379353 | biostudies-literature

4-Amino-3-[(4-methoxy-phen-yl)amino-meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(10)H(13)N(5)OS, is approximately planar, the dihedral angle between the triazole and benzene rings being 4.53 (10)°. The amino group adopts a pyramidal configuration. In the crystal structure, mol-ecules are linked into two-dimensional networks parallel to (001) by inter-molecular N-H⋯S and N-H⋯N hydrogen bonds. In addition, an S⋯S short contact of 3.3435 (7) Å is observed.

| S-EPMC2969966 | biostudies-literature

3-(Adamantan-1-yl)-4-[(E)-(2,6-difluoro-benzyl-idene)amino]-1-[(4-phenyl-piperazin-1-yl)meth-yl]-1H-1,2,4-triazole-5(4H)-thione.

Project description:The imine residue [C=N = 1.268?(3)?Å; conformation = E] is twisted [N-N-C-N = 87.8?(2)°] out of the plane (r.m.s. deviation = 0.016?Å) of the central 1,2,4-triazole ring in the title compound, C(30)H(34)F(2)N(6)S. A small twist also occurs between the imine and terminal benzene rings [N-C-C-C = -169.8?(2)°]. The piperazine ring (chair conformation) occupies a position almost normal to the central plane [N-N-C-N = 87.8?(2)°]. In the crystal, the mol-ecules are consolidated into a three-dimensional architecture via C-H?S, C-H?? and ?-? inter-actions, the latter between centrosymmetrically related difluoro-benzene rings [inter-centroid distance = 3.9389?(18)?Å].

| S-EPMC3393300 | biostudies-literature

3-[2-(2,6-Dichloro-anilino)benz-yl]-4-[(4-meth-oxy-benzyl-idene)amino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(23)H(19)Cl(2)N(5)OS, the triazole ring makes dihedral angles of 24.81 (18), 69.94 (19) and 35.68 (18)° with the dichloro-phenyl, benzene and meth-oxy-phenyl rings, respectively. An intra-molecular N-H⋯N hydrogen bond occurs. In the crystal, inversion dimers linked by pairs of N-H⋯S hydrogen bonds occur. In addition, there are weak C-H⋯π inter-actions involving the dichloro-phenyl and triazole rings.

| S-EPMC3200723 | biostudies-literature

3-(Adamantan-1-yl)-1-[(4-benzyl-piperazin-1-yl)meth-yl]-4-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title mol-ecule, C(30)H(37)N(5)S, displays a chair-shaped piperazine ring, as well as an approximately planar triazole ring [maximum deviation = 0.002?(2)?Å] whose phenyl substituent is nearly perpendicular to the mean plane of the five-membered ring [dihedral angle = 80.4?(1)°]. The substit-uents on the piperazine ring occupy equatorial sites. Weak inter-molecular C-H?S hydrogen bonding is present in the crystal structure.

| S-EPMC3275028 | biostudies-other

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