The geometrical structure of the 1,2,3⁃triazole compounds was optimized by B3LYP/6⁃31G* in density functional theory (DFT), and the obtained structure was confirmed to be the optimal structure by frequency calculation. Based on the optimized configuration, the frontier orbital energy levels and energy gaps of compounds were analyzed. The charge of ADCH in the molecule was calculated, and the theoretical absorption spectra, fluorescence emission wavelengths and IR spectra of these compounds were simulated. Through the analysis of the hydrogen bond interaction with HIV⁃1 protease, it is concluded that this series of derivatives is expected to be used as an imaging anti⁃protein inhibitor. In addition, the reaction mechanism between β⁃lactam carbene and 3,6⁃dipyrazine⁃1,2,4,5⁃tetrazine was studied, and the synthesis mechanism was further clarified, which provided a theoretical basis for the future synthesis of the series of compounds. This provides a theoretical basis for the synthesis of this series of compounds in the future.