CAS 1142202-21-8

1,1-Dimethylethyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate

Description:

1,1-Dimethylethyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate, identified by its CAS number 1142202-21-8, is a chemical compound that belongs to the class of triazole derivatives. This substance features a triazole ring, which is a five-membered heterocyclic structure containing three nitrogen atoms, contributing to its potential biological activity. The presence of a hydroxymethyl group enhances its reactivity and solubility in polar solvents, while the carboxylate moiety may impart acidic properties. The tert-butyl group (1,1-dimethylethyl) provides steric hindrance, which can influence the compound's interaction with biological targets. This compound is of interest in various fields, including pharmaceuticals and agrochemicals, due to its potential applications as a fungicide or herbicide. Its specific characteristics, such as melting point, boiling point, and solubility, would depend on the molecular structure and intermolecular interactions. Overall, the unique combination of functional groups in this compound suggests it may exhibit interesting chemical behavior and biological activity.

Formula: C₈H₁₃N₃O₃

InChI: InChI=1S/C8H13N3O3/c1-8(2,3)14-7(13)11-5-9-6(4-12)10-11/h5,12H,4H2,1-3H3

InChI key: InChIKey=TUAGEPQVWDMJHW-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1N=C(CO)N=C1

Synonyms:

• 1H-1,2,4-Triazole-1-carboxylic acid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester
• 1,1-Dimethylethyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate