CAS 832739-26-1

1-[(2-Chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-1,2,4-triazole

Description:

1-[(2-Chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-1,2,4-triazole, identified by CAS number 832739-26-1, is a chemical compound characterized by its unique structural features, including a triazole ring and an isothiocyanate functional group. This compound exhibits a molecular structure that incorporates a chloro and a fluorine substituent on a phenyl ring, contributing to its potential biological activity. The presence of the isothiocyanate group suggests reactivity, particularly in nucleophilic substitution reactions, and may indicate potential applications in agrochemicals or pharmaceuticals. The triazole moiety is known for its role in various biological activities, including antifungal and herbicidal properties. Additionally, the compound's solubility, stability, and reactivity can be influenced by the substituents on the phenyl ring, making it a subject of interest for further research in medicinal chemistry and material science. Overall, this compound's unique characteristics position it as a potentially valuable entity in various chemical applications.

Formula: C₁₀H₆ClFN₄S

InChI: InChI=1S/C10H6ClFN4S/c11-8-2-1-3-9(12)7(8)4-16-5-13-10(15-16)14-6-17/h1-3,5H,4H2

InChI key: InChIKey=VAVCTYCNCJXIDX-UHFFFAOYSA-N

SMILES: C(C1=C(Cl)C=CC=C1F)N2N=C(N=C=S)N=C2

Synonyms:

• 1H-1,2,4-Triazole, 1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-
• 1-[(2-Chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1H-1,2,4-triazole