3-{5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 60855
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: n12c(nc(n1)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-9-11(7-8-12(20)21)14(22)19-15(16-9)17-13(18-19)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21)(H,16,17,18)
• InChIKey: GPCIHVOAMPEJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058084
• PubChem SID: 162026596
• PubChem CID: 25252020

CALCULATED PROPERTIES

• Acid pKa: 3.8101394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1986955
• LogD (pH = 7.4): -0.39794472
• Log P: 2.8919218
• Molar Refractivity: 92.6757 cm^3
• Polarizability: 30.183434 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false