cis-2-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one (Itraconazole)

Abstract

The molecular structure of itraconazole, C35H38Cl2N8O4, has been determined from single-crystal X-ray diffraction data. The two molecules in the asymmetric unit mainly differ in the conformation of the methoxyphenylpiperazine moiety. Apart from a 180° rotation of the triazole ring, the geometry of the dichlorophenylethyloxytriazole moiety is almost the same as the dichlorophenylethyloxyimidazole geometry in miconazole, econazole and ketoconazole.