2-(methylsulfanyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 124392
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: n12c(nc(n1)SC)nccc2c1ccccc1
• Canonical SMILES: CSc1nn2c(n1)nccc2c1ccccc1
• InChI: InChI=1S/C12H10N4S/c1-17-12-14-11-13-8-7-10(16(11)15-12)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: OEOCUBHJSDDMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218745
• PubChem CID: 43841113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.086782
• LogD (pH = 7.4): 3.0867822
• Log P: 3.0867822
• Molar Refractivity: 81.3235 cm^3
• Polarizability: 27.394289 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true