3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

• ChemBase ID: 122034
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: [nH]1c(=O)c(nnc1O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc([nH]c1=O)O
• InChI: InChI=1S/C6H7N3O4/c10-4(11)2-1-3-5(12)7-6(13)9-8-3/h1-2H2,(H,10,11)(H2,7,9,12,13)
• InChIKey: FTUSGQKLNKHJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(3-hydroxy-5-oxo-4H-1,2,4-triazin-6-yl)propanoic acid
• Synonyms: 3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162216387
• PubChem CID: 1241352

CALCULATED PROPERTIES

• Acid pKa: 3.7329435
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4202833
• LogD (pH = 7.4): -4.8074923
• Log P: -0.6176052
• Molar Refractivity: 39.9266 cm^3
• Polarizability: 15.000528 Å^3
• Polar Surface Area: 111.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true