CAS 905810-51-7

2-[[3-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]thio]acetic acid

Description:

2-[[3-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]thio]acetic acid, with the CAS number 905810-51-7, is a chemical compound characterized by its unique structure that includes a triazole ring and a thioether functional group. This compound typically exhibits properties such as moderate solubility in polar solvents due to the presence of the carboxylic acid group, which can engage in hydrogen bonding. The triazole moiety contributes to its potential biological activity, making it of interest in pharmaceutical research, particularly in the development of agrochemicals or antifungal agents. The isopropyl group attached to the triazole enhances lipophilicity, which may influence its interaction with biological targets. Additionally, the compound may exhibit acidic properties due to the carboxylic acid functional group, allowing it to participate in various chemical reactions. Overall, this compound's unique structural features and functional groups suggest potential applications in medicinal chemistry and agricultural science.

Formula: C₇H₁₁N₃O₂S

InChI: InChI=1S/C7H11N3O2S/c1-4(2)6-8-7(10-9-6)13-3-5(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)

InChI key: InChIKey=VDIOBBLMXDLMPH-UHFFFAOYSA-N

SMILES: S(CC(O)=O)C=1NC(C(C)C)=NN1

Synonyms:

• Acetic acid, 2-[[3-(1-methylethyl)-1H-1,2,4-triazol-5-yl]thio]-
• 2-[[3-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]thio]acetic acid