3-[5,7-dimethyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase ID: 249464
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: c12n(c(c(c(n2)C)CCC(=O)O)C)nc(n1)SC
• Canonical SMILES: CSc1nn2c(n1)nc(c(c2C)CCC(=O)O)C
• InChI: InChI=1S/C11H14N4O2S/c1-6-8(4-5-9(16)17)7(2)15-10(12-6)13-11(14-15)18-3/h4-5H2,1-3H3,(H,16,17)
• InChIKey: SGEMHMVDKUJKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5,7-dimethyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC Traditional name: 3-[5,7-dimethyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• Synonyms: 3-[5,7-dimethyl-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Database IDs

• MDL Number: MFCD06655825
• PubChem SID: 164305374
• PubChem CID: 4962404

CALCULATED PROPERTIES

• Acid pKa: 3.567168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.005753226
• LogD (pH = 7.4): -1.421425
• Log P: 1.9328042
• Molar Refractivity: 81.9596 cm^3
• Polarizability: 26.06952 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 215°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%