3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid

• ChemBase ID: 124137
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n12c(nc(n2)CCC(=O)O)[nH]c(cc1=O)C
• Canonical SMILES: OC(=O)CCc1nn2c(n1)[nH]c(cc2=O)C
• InChI: InChI=1S/C9H10N4O3/c1-5-4-7(14)13-9(10-5)11-6(12-13)2-3-8(15)16/h4H,2-3H2,1H3,(H,15,16)(H,10,11,12)
• InChIKey: YYXHUFWAGNUXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• Synonyms: 3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid

Database IDs

• PubChem SID: 162218490
• PubChem CID: 930682

CALCULATED PROPERTIES

• Acid pKa: 3.4897528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0745907
• LogD (pH = 7.4): -2.4925935
• Log P: 0.9286241
• Molar Refractivity: 57.5578 cm^3
• Polarizability: 20.048672 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true