On prolonged exposure, transition metals can have detrimental effects on the environment as well as humans. However, this led to the idea for the synthesis of a chemosensor for Zr(IV) detection which is a well-known hard transition metal. In this current article, we have synthesized Naphthol-derived 1,2,3-triazole (NPTZ) via click chemistry which was characterized with the help of (NMR, FT-IR) spectroscopy, TGA studies, and mass spectral analysis. The photophysical studies had shown a great chemosensitivity towards Zr(IV) with non-interference of other metal cations. In addition, NPTZ has efficient LOD values of 26 nM (absorption analysis) and 478.6 nM (emission analysis). The Stable coordination complex of NPTZ-Zr(IV) was synthesized with a stoichiometry of 1:1 by utilizing Job's plot approach. Moreover, the NPTZ also demonstrates notable biological significance, including substantial anti-cancer and anti-microbial properties. In order to this, Molecular docking was performed which showed a considerable docking score of binding energies -8.84 kcal/mol (PDB ID-2R3I) and - 7.73 kcal/mol (PDB ID-4OZ5) with high values of inhibition constants.