Triazoles occupy an important position in medicinal chemistry because of their various biological activities. The structural features of 1,2,3triazoles enable them to act as a bioisostere of different functional groups such as amide, ester, carboxylic acid, and heterocycle, being capable of forming hydrogen bonds and π−π interactions or coordinate metal ions with biological targets. In this work, the synthesis of 1,2,3-triazole derivatives via copper(I)-catalyzed azide−alkyne cycloaddition (CuAAC) is reported. Overexpression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) is often found in breast cancer cells. Molecular similarity and docking analysis were used to evaluate the potential inhibitory activity of 1,2,3-triazoles synthesized over 17β-HSD1 for the treatment of mammary tumors. Our in silico analysis shows that compounds 4c, 4d, 4f, 4g, and 4j are good molecular scaffold candidates as 17β-HSD1 inhibitors.

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