CAS 860612-53-9

Ethyl 4-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate

Description:

Ethyl 4-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate, with CAS number 860612-53-9, is a chemical compound characterized by its complex structure, which includes a triazole ring and an acetate functional group. This compound typically exhibits properties associated with both triazoles and esters, such as moderate solubility in organic solvents and potential reactivity due to the presence of the carbonyl and ester functionalities. The presence of the bulky tert-butyl group on the phenyl ring may influence its steric properties and biological activity, potentially enhancing lipophilicity. Ethyl 4-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate may be of interest in pharmaceutical applications, particularly in the development of agrochemicals or medicinal compounds, due to its unique structural features. As with many organic compounds, safety data sheets should be consulted for handling and toxicity information.

Formula: C₁₇H₂₃N₃O₃

InChI: InChI=1S/C17H23N3O3/c1-6-23-15(21)11-19-16(22)20(12(2)18-19)14-9-7-13(8-10-14)17(3,4)5/h7-10H,6,11H2,1-5H3

InChI key: InChIKey=SCEJZQBPMAYKEW-UHFFFAOYSA-N

SMILES: O=C1N(C(C)=NN1CC(OCC)=O)C2=CC=C(C(C)(C)C)C=C2

Synonyms:

• 1H-1,2,4-Triazole-1-acetic acid, 4-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-3-methyl-5-oxo-, ethyl ester
• Ethyl 4-[4-(1,1-dimethylethyl)phenyl]-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate
• ETHYL 2-(4-[4-(TERT-BUTYL)PHENYL]-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETATE