Synthesis, characterization, Hirshfeld surface analysis, DFT calculations and antibacterial activity evaluation of a new unsymmetrically substituted 1,3,5-triazacyclohexane

•A new hexahydro-1,3,5-triazine compound (I) has been synthesized.•The crystal structure reveals that (I) adopts (eaa) chair conformation.•The infinite 1-D chains of (I) are mainly stabilized via H···Cl short contacts.•The small energetic gap value makes known that (I) is relatively very reactive.•The studied compound (I) shows a good potential as a novel antibacterial agent.