СИНТЕЗ ТА ДОСЛІДЖЕННЯ 2-(5-АМІНО-4-ФЕНІЛ-1,2,4-ТРИАЗОЛ-3-ІЛСУЛЬФАНІЛ)АЦЕТОГІДРАЗИДУ ЯК АНАЛОГА ІЗОНІАЗИДУ

Abstract

2-[(5-Amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide I was synthesized and theoreticaly investigated for its similarity to a known drug isoniazid. Similar fragments between these two molecules were established and electrostatic potential, partial atomic charges and Fukui function were analysed. The reactivity of the synthesized triazole was predicted and the most likely reactive sites based on nucleophilic, electrophilic or radical attack were determined. We calculated intramolecular noncovalent interaction and defined several types of Hydrogen bond.