3-{5,7-dimethyl-2-sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 249798
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: c12n(c(c(c(n2)C)CCC(=O)O)C)nc(n1)S
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(n2)S
• InChI: InChI=1S/C10H12N4O2S/c1-5-7(3-4-8(15)16)6(2)14-9(11-5)12-10(17)13-14/h3-4H2,1-2H3,(H,13,17)(H,15,16)
• InChIKey: FTCYLRJCBNKWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07325236
• PubChem SID: 164305708
• PubChem CID: 4962692

CALCULATED PROPERTIES

• Acid pKa: 3.6588233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44088864
• LogD (pH = 7.4): -1.9287606
• Log P: 1.3977942
• Molar Refractivity: 77.2105 cm^3
• Polarizability: 24.240355 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%