Abstract Reaction coordinate mapping was used to study the reaction of 3, 4-diamino [1, 2, 5] oxadiazole (3, 4-diaminofurazan) and 3, 4-diamino [1, 2, 5] thiadiazole with glyoxal. The thiadiazole was known to give a good yield of [1, 2, 5] thiadiazolo [3, 4-b] pyrazine, whereas the oxadiazole had not yielded, until now,[1, 2, 5] oxadiazolo [3, 4-b] pyrazine (or furazano [2, 3-b] pyrazine). The calculations suggested that the diols, 5, 6-dihydroxy-4, 5, 6, 7- ...