methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate

• ChemBase ID: 121215
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: n1c([nH]nc1CCC(=O)OC)O
• Canonical SMILES: COC(=O)CCc1n[nH]c(n1)O
• InChI: InChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11)
• InChIKey: CLEQRSHTWUEVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
• Synonyms: methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate

Database IDs

• PubChem SID: 162215568
• PubChem CID: 60177510

CALCULATED PROPERTIES

• Acid pKa: 6.4355445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3930594
• LogD (pH = 7.4): -0.4543602
• Log P: 0.439057
• Molar Refractivity: 40.6605 cm^3
• Polarizability: 15.166341 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true