4,5-Dihydro-5,5-dimethyl-3-oxo-3H-1,2,4-triazole-1-oxide. The Unpredicted Azoxy-Regioisomer

Article abstract of DOI:10.1007/BF00811087

4,5-Dihydro-5,5-dimethyl-3-oxo-3H-1,2,4-triazole (1) is converted to the title azoxy compound 4 by peroxytrifluoroacetic acid.The structure assignment of 4 is based on an X-ray analysis.Ab initio calculations were employed to rationalize the reaction path leading to the triazole-1-oxide 4 and not to the expected regioisomer triazole-2-oxide 3. - Keywords. 4,5-Dihydro-3-oxo-3H-1,2,4-triazole; 4,5-Dihydro-3-oxo-3H-1,2,4-triazole-1-oxide; Azoxy compound.