| Summary: | Highly purified 5-vinyl-1<i>H</i>-tetrazole was synthesized, which is in great demand in modern medicine and industry as a monomer for obtaining nitrogen-rich macromolecular compounds and a reagent for the complete synthesis of biological compounds. The molecular structure was studied experimentally with sequential X-ray diffraction analysis and theoretically with ab initio quantum chemical calculations. The data from differential scanning calorimetry, nuclear magnetic resonance (<sup>1</sup>H, <sup>13</sup>C, <sup>1</sup>H-<sup>15</sup>N, HMBC), high-resolution mass spectrometry and vibrational spectroscopy were analyzed. The results are useful for evaluating the possibility of extending the polymerization of 5-vinyl-1<i>H</i>-tetrazole to synthesize polymers with predictable molecular weight and thermodynamic parameters.
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