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CAS 167626-27-9

:

methyl 3-(1H-1,2,4-triazol-1-yl)benzoate

Description:
Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate, identified by its CAS number 167626-27-9, is an organic compound that features a benzoate moiety substituted with a triazole ring. This compound typically exhibits characteristics common to both aromatic esters and heterocyclic compounds. It is likely to be a white to off-white solid at room temperature, with moderate solubility in organic solvents such as ethanol and dichloromethane, while being less soluble in water due to its hydrophobic aromatic structure. The presence of the triazole ring imparts potential biological activity, making it of interest in pharmaceutical research, particularly for its antifungal and antimicrobial properties. The compound may also exhibit moderate stability under standard conditions, although it should be handled with care due to the potential reactivity of the triazole group. Its synthesis often involves esterification reactions, and it may be characterized using techniques such as NMR spectroscopy, mass spectrometry, and infrared spectroscopy to confirm its structure and purity.
Formula:C10H9N3O2
InChI:InChI=1/C10H9N3O2/c1-15-10(14)8-3-2-4-9(5-8)13-7-11-6-12-13/h2-7H,1H3
InChI key:InChIKey=NKGYSGGAEUCELQ-UHFFFAOYSA-N
SMILES:C(OC)(=O)C=1C=C(C=CC1)N2C=NC=N2
Synonyms:
  • Benzoic acid, 3-(1H-1,2,4-triazol-1-yl)-, methyl ester
  • Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate
  • Methyl 3-(1H-1,2,4-triazol-1-yl)benzoate
  • Methyl 3-(1H-1,2,3-triazol-1-yl)benzoate
  • Methyl 3-(1,2,4-triazol-1-yl)benzoate
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