PT  - JOURNAL ARTICLE
AU  - JEAN-PIERRE HÉNICHART
AU  - RAYMOND HOUSSIN
AU  - CAROLE GORS
AU  - FRANÇOIS BAERT
TI  - Conformational Analysis of a New Analgesic Triazolinethione
DP  - 1981 Nov 01
TA  - Molecular Pharmacology
PG  - 598--601
VI  - 20
IP  - 3
4099  - http://molpharm.aspetjournals.org/content/20/3/598.short
4100  - http://molpharm.aspetjournals.org/content/20/3/598.full
SO  - Mol Pharmacol1981 Nov 01; 20
AB  - 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.