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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 | 2010 Jun

REPOSITORIES: biostudies-literature

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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.

Al-Tamimi Abdul-Malek S AM Bari Ahmed A Al-Omar Mohamed A MA Alrashood Khalid A KA El-Emam Ali A AA

Acta crystallographica. Section E, Structure reports online 20100623 Pt 7

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. ...[more]

PMID: 21587972

Similar Datasets

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⋯π 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)-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

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)-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-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)-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)-1-[(4-ethyl-piperazin-1-yl)meth-yl]-4-[(E)-(4-hy-droxy-benzyl-idene)amino]-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title thione, C(26)H(36)N(6)OS, the 1,2,4-triazole ring is planar (r.m.s. deviation = 0.020?Å) and the benzene ring is twisted out of this plane [dihedral angle = 62.35?(12)°]. Supra-molecular zigzag chains feature in the crystal packing. These are sustained by O-H?N(piperazine) hydrogen bonds, and are connected into the three-dimensional crystal structure by C-H?S and C-H?O inter-actions. The crystal studied was a racemic twin.

| S-EPMC3295449 | biostudies-other

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

Project description:In the title compound, C(31)H(38)N(6)OS, the conformation about the N=C [1.285?(2)?Å] imine bond is E. The piperazine ring has a chair conformation and occupies a position almost perpendicular to the plane through the triazole ring; the benzene ring forms a dihedral angle of 31.95?(10)° with the triazole ring. Overall, the mol-ecule has the shape of a flattened bowl. The hy-droxy group is disordered over two positions. The major component has a site-occupancy factor of 0.762?(3) and forms an intra-molecular O-H?N(imine) bond to close an S(6) loop. The minor component of the disordered hy-droxy group forms an O-H?N(piperazine) hydrogen bond. These, along with C-H?S and C-H?N inter-actions, link mol-ecules into a three-dimensional architecture.

| S-EPMC3379350 | biostudies-other

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