Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate

Abstract

The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C2H5N5·H2O, was synthesized in the presence of sodium perchlorate. The evaporation of H2O from its aqueous solution resulted in anhydrous DATA, suggesting that sodium perchlorate was required to precipitate the DATA hydrate. The DATA hydrate crystallizes in the P21/c space group in the form of needle-shaped crystals with one DATA and one water molecule in the asymmetric unit. The water molecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the intermolecular interactions originate from H...O contacts derived from the incorporation of the water molecules.