J. Dinesh
Apr 1, 2013
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Journal
Acta Physica Polonica A
Abstract
Two benzoic acids, 2-[3-(o-methylphenoxymethyl)-5-phenyl-[1,2,4]triazol-4-yl]-benzoic acid [I] and 2-[3-(m-methylphenoxymethyl)-5-phenyl-[1,2,4]triazol-4-yl]-benzoic acid [II] were synthesized and their crystal structures have been analyzed to the reliability factor of 4.2% [I] and 4.8% [II]. Di erent structural motifs (i.e. chains, dimmers, rings, etc.) bonded through C H. . . π, π . . . π and hydrogen interactions have been analyzed. Structure-activity-predictions have been identi ed on the basis of structural fragments and variation in activities has been observed in both the compounds. The detailed analysis of non-covalent interactions illustrates that the shifting of methyl group from ortho-to-para increases the bioactivity-predictions of Endothelin B receptor antagonist .