CAS 77803-46-4

5-(1,3-Benzodioxol-5-yl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione

Description:

5-(1,3-Benzodioxol-5-yl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione, with the CAS number 77803-46-4, is a chemical compound that belongs to the class of triazoles, which are five-membered heterocyclic compounds containing three nitrogen atoms. This particular compound features a benzodioxole moiety, contributing to its aromatic characteristics and potential biological activity. The presence of the thione functional group (–C=S) indicates that it may exhibit properties similar to those of thioketones, potentially influencing its reactivity and interactions. The compound is likely to be of interest in medicinal chemistry due to its structural features, which may confer specific pharmacological properties. Its synthesis and characterization would typically involve standard organic chemistry techniques, and it may be evaluated for applications in agriculture, pharmaceuticals, or as a biochemical probe. As with many heterocycles, its solubility, stability, and reactivity can vary significantly based on the surrounding environment and substituents.

Formula: C₁₂H₁₁N₃O₂S

InChI: InChI=1S/C12H11N3O2S/c1-2-5-15-11(13-14-12(15)18)8-3-4-9-10(6-8)17-7-16-9/h2-4,6H,1,5,7H2,(H,14,18)

InChI key: InChIKey=SISWGCCVSKAIFN-UHFFFAOYSA-N

SMILES: C(C=C)N1C(=NNC1=S)C=2C=C3C(=CC2)OCO3

Synonyms:

• 5-(1,3-Benzodioxol-5-yl)-2,4-dihydro-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
• 3H-1,2,4-Triazole-3-thione, 5-(1,3-benzodioxol-5-yl)-2,4-dihydro-4-(2-propen-1-yl)-
• 3H-1,2,4-Triazole-3-thione, 5-(1,3-benzodioxol-5-yl)-2,4-dihydro-4-(2-propenyl)-
• 3-(1,3-Benzodioxol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione