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

• ChemBase ID: 246046
• Molecular Formular: C5H5F3N4S
• Molecular Mass: 210.1802096
• Monoisotopic Mass: 210.01870184
• SMILES: c1(nc(nc(n1)SC)N)C(F)(F)F
• Canonical SMILES: CSc1nc(N)nc(n1)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4S/c1-13-4-11-2(5(6,7)8)10-3(9)12-4/h1H3,(H2,9,10,11,12)
• InChIKey: SCRPYPQDRSFLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine
• Synonyms: 4-(methylsulfanyl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine

Database IDs

• PubChem SID: 164301956
• PubChem CID: 22244968

CALCULATED PROPERTIES

• Acid pKa: 15.015159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5044668
• LogD (pH = 7.4): 2.5044687
• Log P: 2.5044687
• Molar Refractivity: 45.5075 cm^3
• Polarizability: 15.208427 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%