3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid

• ChemBase ID: 238741
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: n1c(=O)[nH][nH]c1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1[nH][nH]c(=O)n1
• InChI: InChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11)
• InChIKey: WMVSBJVQCHFZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)propanoic acid
• Synonyms: 3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD14640905
• PubChem SID: 164294651
• PubChem CID: 60179905

CALCULATED PROPERTIES

• Acid pKa: 3.945318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9961255
• LogD (pH = 7.4): -4.9456544
• Log P: -1.4269657
• Molar Refractivity: 44.4738 cm^3
• Polarizability: 13.046503 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.891

Product Information

• Purity: 95%