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Molecular Pharmacology, Vol 20, 598-601, Copyright © 1981 by the American Society for Pharmacology and Experimental Therapeutics

Conformational Analysis of a New Analgesic Triazolinethione

Structural Comparisons with Antipyrine

JEAN-PIERRE HÉNICHART 1, RAYMOND HOUSSIN 1, CAROLE GORS 1, and FRANÇOIS BAERT 1

1 Institut National de la Santé et de la Recherche Médicale et Laboratoire de Chimie de Synthèse des Médicaments, Université de Lille II, 59045 Lille, et Laboratoire de Dynamique des Cristaux Moléculaires, Université de Lille I, 59650 Villeneuve d’Ascq, France

Crystals of 3-(2-hydroxyphenyl)-4-methyl-1,2,4-Dgr-2-triazoline-5-thione, a new non-narcotic analgesic compound, are monoclinic with the following cell parameters: a = 5.942, b = 17.771, c = 10.319 Å, beta = 102.77°, Z = 4, space group P21/C. The structure was determined by the direct-phasing program MULTAN and by Fourier methods. The triazoline ring makes an angle of 62° with the benzene ring, and this result has been compared with the dihedral angle value between the pyrazolone and phenyl planes of antipyrine derivatives. A theoretical calculation of conformational energy is also reported and structure-activity relationships are discussed.

Submitted on February 10, 1981
Accepted on June 25, 1981






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