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

• ChemBase ID: 249936
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: c12n(c(c(c(n2)C)CC(=O)O)C)nc(n1)S
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc(n2)S
• InChI: InChI=1S/C9H10N4O2S/c1-4-6(3-7(14)15)5(2)13-8(10-4)11-9(16)12-13/h3H2,1-2H3,(H,12,16)(H,14,15)
• InChIKey: HZSQLWMMMHMXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339044
• PubChem SID: 164305846
• PubChem CID: 4962795

CALCULATED PROPERTIES

• Acid pKa: 3.4689536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0684144
• LogD (pH = 7.4): -2.437117
• Log P: 0.95322555
• Molar Refractivity: 72.6095 cm^3
• Polarizability: 22.415306 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%