CAS 1001519-15-8

Methyl 2-[[4-ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio]acetate

Description:

Methyl 2-[[4-ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio]acetate, with the CAS number 1001519-15-8, is a chemical compound characterized by its complex structure, which includes a methyl acetate group and a thioether linkage to a triazole derivative. This compound typically exhibits properties associated with both the ester and thiazole functionalities, such as moderate polarity and potential solubility in organic solvents. The presence of the pyrazole and triazole rings suggests potential biological activity, possibly as a fungicide or herbicide, given the common use of similar structures in agrochemical applications. Its molecular interactions may involve hydrogen bonding and dipole-dipole interactions due to the electronegative atoms in the rings. Additionally, the ethyl group can influence the lipophilicity of the molecule, affecting its bioavailability and reactivity. Overall, this compound's unique structural features contribute to its potential applications in various fields, including pharmaceuticals and agriculture.

Formula: C₁₁H₁₅N₅O₂S

InChI: InChI=1S/C11H15N5O2S/c1-4-16-10(8-5-6-12-15(8)2)13-14-11(16)19-7-9(17)18-3/h5-6H,4,7H2,1-3H3

InChI key: InChIKey=HALBRSSEZBWOQR-UHFFFAOYSA-N

SMILES: C(C)N1C(=NN=C1SCC(OC)=O)C=2N(C)N=CC2

Synonyms:

• Methyl 2-[[4-ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio]acetate
• Acetic acid, 2-[[4-ethyl-5-(1-methyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester