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.

ABSTRACT: 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.

SUBMITTER: El-Emam AA 

PROVIDER: S-EPMC3379350 | biostudies-other | 2012 Jun

REPOSITORIES: biostudies-other