2-[({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)methyl]benzoic acid

• ChemBase ID: 233907
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: c12n(nc(n1)SCc1c(C(=O)O)cccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)SCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H14N4O2S/c1-9-7-10(2)19-14(16-9)17-15(18-19)22-8-11-5-3-4-6-12(11)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)
• InChIKey: YCTKSTRKDLGOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263267
• PubChem SID: 164289817
• PubChem CID: 2113479

CALCULATED PROPERTIES

• Acid pKa: 3.8337638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4591643
• LogD (pH = 7.4): -0.11778967
• Log P: 3.1287653
• Molar Refractivity: 97.969 cm^3
• Polarizability: 31.908195 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.096

Product Information

• Purity: 95%