4-(methylsulfanyl)-6-(pyridin-3-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 84440
• Molecular Formular: C9H9N5S
• Molecular Mass: 219.26626
• Monoisotopic Mass: 219.05786631
• SMILES: n1c(nc(nc1SC)N)c1cnccc1
• Canonical SMILES: CSc1nc(N)nc(n1)c1cccnc1
• InChI: InChI=1S/C9H9N5S/c1-15-9-13-7(12-8(10)14-9)6-3-2-4-11-5-6/h2-5H,1H3,(H2,10,12,13,14)
• InChIKey: BEQXEURXEHAMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(pyridin-3-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(pyridin-3-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(methylthio)-6-(3-pyridyl)-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-62-3
• MDL Number: MFCD00052774
• PubChem SID: 162071556
• PubChem CID: 2782094

CALCULATED PROPERTIES

• Acid pKa: 15.442217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0399675
• LogD (pH = 7.4): 2.0492127
• Log P: 2.049332
• Molar Refractivity: 73.1271 cm^3
• Polarizability: 23.091082 Å^3
• Polar Surface Area: 77.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%