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

• ChemBase ID: 57983
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1cn(cn1)c1ccccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccccc1n1cnnc1
• InChI: InChI=1S/C10H9N3O3/c14-10(15)5-16-9-4-2-1-3-8(9)13-6-11-12-7-13/h1-4,6-7H,5H2,(H,14,15)
• InChIKey: DOHHSZNQWNXEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248752
• PubChem SID: 162062746
• PubChem CID: 28643072

CALCULATED PROPERTIES

• Acid pKa: 3.4460995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8451557
• LogD (pH = 7.4): -4.2746654
• Log P: -0.95829374
• Molar Refractivity: 66.7704 cm^3
• Polarizability: 21.453402 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false