Thiocarbamoylimidates as Precursors of New 5-Amino-1,2,4-Triazole and Oxadiazole Derivatives In Silico Prediction of Absorption, Distribution, Metabolism, and Excretion Parameters.

A series of 23 heterocyclic derivatives incorporating 1,2,4-triazole and oxadiazole motifs are synthesized via cyclization of thiocarbamoylimidates with hydrazine salts. Reaction parameters including solvent, base, and temperature are systematically optimized and very good results are obtained in the environmentally friendly reaction media composed of water and ethanol, under mild conditions of temperature (40 °C). The reaction is very versatile and allows for the introduction of a wide variety of functional groups. All the new compounds are submitted to in silico evaluation of their drug potential using the SWISS-ADME tool. Several compounds of both families did not violate any drug likeness rules, making them potential candidates for further evaluation of their biological activity and structural optimization.