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

• ChemBase ID: 311065
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: [nH]1c(=O)c(nnc1N)CCC(=O)O
• Canonical SMILES: Nc1nnc(c(=O)[nH]1)CCC(=O)O
• InChI: InChI=1S/C6H8N4O3/c7-6-8-5(13)3(9-10-6)1-2-4(11)12/h1-2H2,(H,11,12)(H3,7,8,10,13)
• InChIKey: FUPLOPZRMXCXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220459-24-5
• MDL Number: MFCD02674677

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9449809
• LogD (pH = 7.4): -4.60126
• Log P: -1.3673811
• Molar Refractivity: 41.5841 cm^3
• Polarizability: 15.61384 Å^3
• Polar Surface Area: 117.14 Å^2