7-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 121009
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: n12c(nc(n2)SC)ncc(c1C)C(=O)O
• Canonical SMILES: CSc1nn2c(n1)ncc(c2C)C(=O)O
• InChI: InChI=1S/C8H8N4O2S/c1-4-5(6(13)14)3-9-7-10-8(15-2)11-12(4)7/h3H,1-2H3,(H,13,14)
• InChIKey: OEOGIDTWVCBLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-methyl-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-methyl-2-(methylthio)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• PubChem SID: 162215362
• PubChem CID: 28866673

CALCULATED PROPERTIES

• Acid pKa: 3.475542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63849455
• LogD (pH = 7.4): -2.005852
• Log P: 1.3766999
• Molar Refractivity: 68.7157 cm^3
• Polarizability: 20.653177 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true