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

• ChemBase ID: 250027
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: c12n(c(c(c(n2)C)CC(=O)O)C)nc(n1)SC
• Canonical SMILES: CSc1nn2c(n1)nc(c(c2C)CC(=O)O)C
• InChI: InChI=1S/C10H12N4O2S/c1-5-7(4-8(15)16)6(2)14-9(11-5)12-10(13-14)17-3/h4H2,1-3H3,(H,15,16)
• InChIKey: AFWKTHVGDRIPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339045
• PubChem SID: 164305937
• PubChem CID: 4962880

CALCULATED PROPERTIES

• Acid pKa: 3.5744493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4317978
• LogD (pH = 7.4): -1.8635631
• Log P: 1.4882356
• Molar Refractivity: 77.3586 cm^3
• Polarizability: 24.24182 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%