3-[2-(methoxymethyl)-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase ID: 123498
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: n12c(nc(n2)COC)[nH]c(c(c1=O)CCC(=O)O)C
• Canonical SMILES: COCc1nn2c(n1)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C11H14N4O4/c1-6-7(3-4-9(16)17)10(18)15-11(12-6)13-8(14-15)5-19-2/h3-5H2,1-2H3,(H,16,17)(H,12,13,14)
• InChIKey: IAWJEVIMAAERBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methoxymethyl)-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(methoxymethyl)-5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• Synonyms: 3-(2-(methoxymethyl)-5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• PubChem SID: 162217851
• PubChem CID: 28688810

CALCULATED PROPERTIES

• Acid pKa: 3.4553115
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2174083
• LogD (pH = 7.4): -2.613171
• Log P: 0.8190124
• Molar Refractivity: 68.3424 cm^3
• Polarizability: 24.437174 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true