A series of cobalt, nickel and copper complexes of bidentate Schiff base derived from the condensation reaction of 4-amino-5-mercapto-3-methyl-1,2,4-triazole with 2-nitrobenzaldehyde had been synthesized. The synthesized Schiff base and their metal complexes have been characterized with the support of more than a few physicochemical techniques, elemental evaluation, magnetic moment measurements, spectroscopic, thermo gravimetric techniques and X-ray powder diffraction. Spectral analysis exhibits square planer geometry for Cu(II) complex while octahedral geometry for Co(II) and Ni(II) complexes. The Schiff base and their complexes have been screened for their anticancer activity using MCF7 cell line. In molecular docking learn exhibits that Ni(II) complex is more active confirmed quantity of interaction in particular hydrogen bond interaction with ASN142 and charge interactions with ASP97 and GLU99.