3-[5-Methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phen-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide dimethyl-formamide hemisolvate.

ABSTRACT: The essentially planar pyrazole ring (r.m.s. deviation = 0.013?Å) in the title hemisolvate, C(31)H(33)N(7)S·0.5C(3)H(7)NO, is almost coplanar with the pendant thio-urea residue [N-N-C-S torsion angle = -173.2?(4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7?(3)°]. An intra-molecular thio-urea-pyrazole N-H?N hydrogen bond, via an S(5) loop, is formed. Supra-molecular chains along the c axis are formed in the crystal via piperidine-triazole C-H?N inter-actions. These are bridged into loosely associated double chains via C-H?O inter-actions involving the disordered (over two positions) dimethyl-formamide solvent mol-ecules. The thio-urea-bound phenyl ring is also disordered over two positions of equal occupancy.

SUBMITTER: Abdel-Wahab BF 

PROVIDER: S-EPMC3393261 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature