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3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(tri-fluoro-meth-yl)phen-yl]piperazin-1-yl}meth-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

ABSTRACT: In the title compound, C25H32F3N5S, two independent mol-ecules comprise the asymmetric unit and are related across a pseudo-centre of inversion. The piperazine rings have chair conformations with each N-bound substituent occupying an equatorial position so that the dihedral angles between the planes of the triazole and benzene ring are 78.20?(19) and 79.10?(19)° for the two independent mol-ecules, indicating that the mol-ecules have an L-shape. In the crystal, a three-dimensional architecture is stabilized by C-H?? inter-actions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.27?(9).

SUBMITTER: El-Emam AA

PROVIDER: S-EPMC3648232 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(tri-fluoro-meth-yl)phen-yl]piperazin-1-yl}meth-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

El-Emam Ali A AA Al-Tamimi Abdul-Malek S AM Alrashood Khalid A KA Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130413 Pt 5

In the title compound, C25H32F3N5S, two independent mol-ecules comprise the asymmetric unit and are related across a pseudo-centre of inversion. The piperazine rings have chair conformations with each N-bound substituent occupying an equatorial position so that the dihedral angles between the planes of the triazole and benzene ring are 78.20 (19) and 79.10 (19)° for the two independent mol-ecules, indicating that the mol-ecules have an L-shape. In the crystal, a three-dimensional architecture is ...[more]

PMID: 23723852

Similar Datasets

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

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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.

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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.

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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.

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

Project description: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?? inter-actions that link adjacent dimeric units into supra-molecular chains extending along the a-axis direction.

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3-(Adamantan-1-yl)-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(21)N(3)S, the 1,2,4-triazole ring is nearly planar, with a maximum deviation of 0.003 (4) Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H⋯S hydrogen bonds.

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