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

• ChemBase ID: 124320
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1c([nH]nc1COc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)OCc1n[nH]c(n1)CC(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-18-8-2-4-9(5-3-8)19-7-11-13-10(14-15-11)6-12(16)17/h2-5H,6-7H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: CFCNXFWKKQWITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218673
• PubChem CID: 46398044

CALCULATED PROPERTIES

• Acid pKa: 3.1927302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80811477
• LogD (pH = 7.4): -2.0578074
• Log P: 1.4846038
• Molar Refractivity: 66.754 cm^3
• Polarizability: 25.174658 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true