New five unsymmetrically substituted 1,3,5-triazacyclohexanes compounds, carrying aliphatic as well as aromatic substituent, were synthesized and structural analyses were performed by FTIR, H-1 NMR and single crystal X-ray techniques. Experimental research was complemented by quantum mechanical calculations. The present triazacyclohexane rings adopt a chair conformation by both R-1 substituents in axial positions and R-2 group in an equatorial form. Further, all compounds were screened for their antibacterial and anti-fungal properties. By revealing further insight into triazacyclohexanes systems, the data theoretically predicted and experimentally obtained in current research may be helpful guide for the medicinal chemists. (C) 2016 Elsevier B.V. All rights reserved.