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<p><?tk 4?>A simple, convenient, environmentally friendly, and sustainable green protocol has been developed for the synthesis of biologically significant 5-substituted 1,2,4-triazolidine-3-thiones in excellent yields (72–97%). This green method involves a one-pot condensation between aldehydes or ketones with thiosemicarbazide at 70&#xa0;°C, employing sustainable aqueous onion extract as a green catalyst in water as the reaction medium. A wide range of substrates, including aryl, heteroaryl, and aliphatic aldehydes or ketones, were efficiently transformed into the corresponding 1,2,4-triazolidine-3-thiones <b>3</b> or spiro 1,2,4-triazolidine-3-thiones <b>5</b> with high yields. Water, as a green solvent, enables the reaction to proceed smoothly while supporting a sustainable synthetic protocol. The present methodology aligns well with green chemistry principles by utilizing a biodegradable catalyst, an eco-friendly solvent, avoiding column chromatography, reducing reaction time, and achieving high yields with improved atom economy. Furthermore, in silico ADME profiling of all synthesized triazolidine-3-thione derivatives was performed using the SwissADME online tool to evaluate their drug-likeness, including BBB permeability, oral bioavailability, compliance with Lipinski’s rule of five, and synthetic accessibility. Among the synthesized compounds, the selected derivatives, such as <b>3a</b>,<b> 3c</b>,<b> 3d</b>,<b> 3q</b>, and <b>5a</b>, demonstrate a more balanced pharmacokinetic profile.</p> Graphical Abstract <p></p>

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Aqueous Onion Extract Catalyzed One-Pot, Sustainable and Green Synthesis of 5-Substituted 1,2,4-Triazolidine-3-thiones in Water and In silico ADME Evaluation

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • Santhiya Ramasamy,
  • Loganathan Selvaraj,
  • Rajendran Eswaran,
  • Seenivasa Perumal Muthu

摘要

A simple, convenient, environmentally friendly, and sustainable green protocol has been developed for the synthesis of biologically significant 5-substituted 1,2,4-triazolidine-3-thiones in excellent yields (72–97%). This green method involves a one-pot condensation between aldehydes or ketones with thiosemicarbazide at 70 °C, employing sustainable aqueous onion extract as a green catalyst in water as the reaction medium. A wide range of substrates, including aryl, heteroaryl, and aliphatic aldehydes or ketones, were efficiently transformed into the corresponding 1,2,4-triazolidine-3-thiones 3 or spiro 1,2,4-triazolidine-3-thiones 5 with high yields. Water, as a green solvent, enables the reaction to proceed smoothly while supporting a sustainable synthetic protocol. The present methodology aligns well with green chemistry principles by utilizing a biodegradable catalyst, an eco-friendly solvent, avoiding column chromatography, reducing reaction time, and achieving high yields with improved atom economy. Furthermore, in silico ADME profiling of all synthesized triazolidine-3-thione derivatives was performed using the SwissADME online tool to evaluate their drug-likeness, including BBB permeability, oral bioavailability, compliance with Lipinski’s rule of five, and synthetic accessibility. Among the synthesized compounds, the selected derivatives, such as 3a, 3c, 3d, 3q, and 5a, demonstrate a more balanced pharmacokinetic profile.

Graphical Abstract