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Updated: Jun 4, 2025

Preparation of Stable Bicyclic Aziridinium Ions and Their Ring-Opening for the Synthesis of Azaheterocycles
Published on: August 22, 2018
Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-di-amine monohydrate
Kazuki Inoue1, Shun Nakami1, Mieko Kumasaki2
1Graduate School of Environment and Information Sciences Yokohama National University, 79-7 Tokiwadai Hodogaya-ku Yokohama Kanagawa 240-8501 Japan.
Abstract:
The title compound, a hydrate of 3,5-di-amino-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 mol-ecule in the asymmetric unit. The water mol-ecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the inter-molecular inter-actions originate from H⋯O contacts derived from the incorporation of the water mol-ecules.
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