Structural and theoretical studies of 1,3-Bis-(1,2,3-triazol-1-yl)-propan-2-ol derivatives

•The crystal structure of three 1,3-Bis-(1,2,3-triazol-1-yl)-propan-2-ol derivatives was determined by and analyzed by Single-crystal X-ray diffraction studies.•OH•••N and CH•••N interactions in these bistriazoles are detected and promote the formation of infinite chains which define the crystal network.•The theoretical theoretical DFT studies show a high similarity of these compounds with fluconazole molecule. The crystal structure of three 1,3-Bis-(1,2,3-triazol-1-yl)-propan-2-ol derivatives was determined by X-ray diffraction analyses. The studied compounds presented OH•••N hydrogen bonds between hydroxyl group of one molecule with triazolyl nitrogen atom of another molecule. In addition, other CH•••N interactions between two bistriazole molecules are observed. These interactions promote the formation of infinite chains which define the crystal network. The results are in accordance with the solid behavior of compounds, as evidenced from XRPD and SEM studies. Theoretical studies of molecular and electronic properties using DFT (Density Functional Theory) revealed a high similarity of these compounds with Fluconazole molecule.