Concerns over heavy and transition metal ions such as copper, zinc and mercury are of topical interests because they are considered as highly toxic environmental pollutants. In this study, we have designed and synthesized new benz-X-azole derivatives as dye chemosensor and their selective and sensitive complex functions for heavy metal ion detection were investigated. Electron density distributions and HOMO/LUMO energy levels were computationally optimized. In addition, the formation type of metal binding complex was determined by Job's plot measurements and cyclic voltammetry were conducted to determine comparison of the energy level potentials.