The triazine molecules have not been given much attention and they are potential collectors that may positively impact the mineral processing industry. The adsorption of triazine as collectors such as sodium 2,6-dithio-4-butylamino-1,3,5-triazine (SDTBAT) on pyrite form a basis in design of flotation collectors that may be applicable in a wide range of sulfide minerals. The SDTBAT collector was compared with the sodium normal butyl xanthate (SNBX) and sodium normal butyl dithiocarbamate (SNBDTC). All collectors were adsorbed in their neutral form containing sodium on the pyrite (100) surface. The computational calculations found that the adsorption energies followed the order: SDTBAT (-300.35 kJ/mol) > SNBX (-186.10 kJ/mol) > SNBDTC (-163.78 kJ/mol). It was observed that the SNBX and SNBDTC adsorbed through the S atoms, while the SDTBAT adsorbed through the S atoms and N atoms onto Fe atoms. It is clear that the SDTBAT had a strong binding energy which is attributed to the presence of the triazine group that is electron depositing to the active S atoms compared to the SNBX which possessed the oxygen that is electron withdrawing. Moreover, the SDTBAT collector was found to bind stronger than the xanthate. This was complimented by microflotation tests that showed fast floating and higher recoveries of pyrite when using the SDTBAT collector than the xanthate and DTC. This clearly demonstrated that the SDTBAT is a potential collector to replace the xanthate collector due to its high selectivity and flotation power.