CAS 956392-54-4

Methyl 1-[[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-1H-pyrazole-3-carboxylate

Description:

Methyl 1-[[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-1H-pyrazole-3-carboxylate, identified by its CAS number 956392-54-4, is a chemical compound characterized by its complex structure, which includes a pyrazole ring and a triazole moiety. This compound features a methyl ester functional group, contributing to its solubility and reactivity. The presence of a trifluoromethyl group enhances its biological activity and lipophilicity, making it potentially useful in pharmaceutical applications. The amino group on the triazole ring may participate in hydrogen bonding, influencing its interaction with biological targets. Additionally, the thioether linkage provides stability and can affect the compound's overall reactivity. Methyl 1-[[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-1H-pyrazole-3-carboxylate is of interest in medicinal chemistry, particularly for its potential as an agrochemical or therapeutic agent, owing to its unique structural features and the presence of multiple functional groups that can engage in various chemical interactions.

Formula: C₉H₉F₃N₆O₂S

InChI: InChI=1S/C9H9F3N6O2S/c1-20-6(19)5-2-3-17(16-5)4-21-8-15-14-7(18(8)13)9(10,11)12/h2-3H,4,13H2,1H3

InChI key: InChIKey=XLGAUXYTSPJOCL-UHFFFAOYSA-N

SMILES: S(CN1N=C(C(OC)=O)C=C1)C=2N(N)C(C(F)(F)F)=NN2

Synonyms:

• Methyl 1-[[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-1H-pyrazole-3-carboxylate
• 1H-Pyrazole-3-carboxylic acid, 1-[[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-, methyl ester