Synthesis of a tetrazole compound revealed hydrogen bonds and molecular chains, suggesting potential applications in materials science.
5-(3-Nitro-1 H -pyrazol-4-yl)tetrazole, C 4 H 3 N 7 O 2 , was synthesized from cyanopyrazole via the Huisgen reaction. The asymmetric unit contains two molecules, each displaying notable torsion between the pyrazole and tetrazole systems. N—H...N hydrogen bonds and π-stacking interactions create a double-wide molecular chain, while further N—H...N and weaker C—H...N interactions stitch these chains into a supramolecular hydrogen-bonded framework. From a Hirshfeld surface analysis, the closest contacts between molecules are through the N—H...N interactions between the tetrazole and pyrazole rings with N...H/H...N making up the largest contributing contacts in the fingerprint plot.
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Creegan et al. (2025) studied this question.
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