2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase ID: 124319
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1c([nH]nc1COc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)COc1ccccc1
• InChI: InChI=1S/C11H11N3O3/c15-11(16)6-9-12-10(14-13-9)7-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,12,13,14)
• InChIKey: RKDURUPUGVBJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC Traditional name: [5-(phenoxymethyl)-2H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: 2-(3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162218672
• PubChem CID: 46398040

CALCULATED PROPERTIES

• Acid pKa: 3.2956474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5133229
• LogD (pH = 7.4): -1.8396009
• Log P: 1.6806879
• Molar Refractivity: 60.2908 cm^3
• Polarizability: 22.623913 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true