2-[3-(4H-1,2,4-triazol-4-yl)phenoxy]acetic acid

• ChemBase ID: 124121
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(c2cc(OCC(=O)O)ccc2)cnnc1
• Canonical SMILES: OC(=O)COc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C10H9N3O3/c14-10(15)5-16-9-3-1-2-8(4-9)13-6-11-12-7-13/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: WEMBHOICJGWUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4H-1,2,4-triazol-4-yl)phenoxy]acetic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)phenoxyacetic acid
• Synonyms: 2-(3-(4H-1,2,4-triazol-4-yl)phenoxy)acetic acid

Database IDs

• PubChem SID: 162218474
• PubChem CID: 26316549

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4088075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8850057
• LogD (pH = 7.4): -4.2879605
• Log P: -0.9725755
• Molar Refractivity: 66.7704 cm^3
• Polarizability: 21.449945 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4