Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole

This paper reports on an X-ray diffraction study of 5-acetylamino-3-nitro-1,2,4-triazole. Monoclinic crystals, space group P2_1/c; a=8.2079(7), b=13.096(1), c=13.650(1) A, β=100.64(1)°. Two independent molecules are identical in conformation and both have an N–H···sO intramolecular hydrogen bond; the difference lies in their interactions with neighbors. In molecule A, the acetyl oxygen atom and all nitrogen atoms (except those of the amino group) are involved in the intermolecular hydrogen bonds; in molecule B, these hydrogen bonds are formed by only two NH groups in addition to the above oxygen. The crystal structure of the title compound is compared with that of 5-amino-3-nitro-1,2,4-triazole.