TY - JOUR T1 - Conformational Analysis of a New Analgesic Triazolinethione JF - Molecular Pharmacology JO - Mol Pharmacol SP - 598 LP - 601 VL - 20 IS - 3 AU - JEAN-PIERRE HÉNICHART AU - RAYMOND HOUSSIN AU - CAROLE GORS AU - FRANÇOIS BAERT Y1 - 1981/11/01 UR - http://molpharm.aspetjournals.org/content/20/3/598.abstract N2 - Crystals of 3-(2-hydroxyphenyl)-4-methyl-1,2,4-Δ-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, β = 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. ER -