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

• ChemBase ID: 124136
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c12n(nc(n1)CCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C10H12N4O2/c1-6-5-7(2)14-10(11-6)12-8(13-14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: LPCCSKRCCNGAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218489
• PubChem CID: 20855075

CALCULATED PROPERTIES

• Acid pKa: 3.8080535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6382598
• LogD (pH = 7.4): -2.233523
• Log P: 1.0570403
• Molar Refractivity: 68.8638 cm^3
• Polarizability: 21.162392 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true