This work is devoted to acyclic products of the interaction of 3,5-diamino-1,2,4-triazole (guanazole) with 4,5-carboxy-substituted phthalonitriles. The choice of such compounds is due to the fact that 3,5-diamino-1,2,4-triazole and its derivatives are used in medical practice as many drugs, and the introduction of carboxyl groups, as a rule, imparts solubility in water, catalytic activity, demonstrates interesting photophysical and photochemical properties. Combining the valuable properties of precursors, it is possible to create functional materials with practically useful properties. The resulting three-component products are powdery substances from orange to red in color, well soluble both in water and in other solvents. To establish the structure of the compounds, a complex of modern physicochemical methods of analysis was used. Acyclic triazole-substituted carboxy compounds contain in their composition reaction centers capable of interacting with ions of various metals to form stable complex compounds. We have continued the synthetic series of new triazole-containing three-unit products with gallium, nickel, and cobalt ions, which will further expand the possibility of their practical application and obtain macroheterocycles of various structures. In addition, we predicted the spectrum of antibacterial activity, cytotoxicity of the synthesized interaction products using virtual screening using the Anti-Bac-Pred program. To assess the correctness of the prediction of the spectra of antibacterial activity, in vitro studies of the synthesized compounds were carried out on strains: Escherichia coli, Staphylococcus aureus, Staphylococcus Epidermidis. The possibility of using acyclic products with gallium as a potential antibacterial drug against gram-negative strains is shown.