2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 79207
• Molecular Formular: C6H7N5S
• Molecular Mass: 181.21828
• Monoisotopic Mass: 181.04221625
• SMILES: n12c(nc(n1)SC)nccc2N
• Canonical SMILES: CSc1nn2c(n1)nccc2N
• InChI: InChI=1S/C6H7N5S/c1-12-6-9-5-8-3-2-4(7)11(5)10-6/h2-3H,7H2,1H3
• InChIKey: FGMSPURIYNZJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113967-74-1
• MDL Number: MFCD00067819
• PubChem SID: 162043970
• PubChem CID: 2774835

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7799199
• LogD (pH = 7.4): 0.7799208
• Log P: 0.7799208
• Molar Refractivity: 60.2635 cm^3
• Polarizability: 17.614603 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true