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

• ChemBase ID: 124161
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(nc([nH]n1)CC(=O)O)c1c(O)cccc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1ccccc1O
• InChI: InChI=1S/C10H9N3O3/c14-7-4-2-1-3-6(7)10-11-8(12-13-10)5-9(15)16/h1-4,14H,5H2,(H,15,16)(H,11,12,13)
• InChIKey: VJZFDAQCQACUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218514
• PubChem CID: 43840606

CALCULATED PROPERTIES

• Acid pKa: 3.7880383
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.040585924
• LogD (pH = 7.4): -1.5717442
• Log P: 1.7564374
• Molar Refractivity: 67.0963 cm^3
• Polarizability: 21.378685 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true