5-(3-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 420167
• Molecular Formular: C17H15FN4S
• Molecular Mass: 326.3912032
• Monoisotopic Mass: 326.10014572
• SMILES: n1c(nncc1c1cc(F)ccc1)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNc1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C17H15FN4S/c1-23-15-7-5-12(6-8-15)10-19-17-21-16(11-20-22-17)13-3-2-4-14(18)9-13/h2-9,11H,10H2,1H3,(H,19,21,22)
• InChIKey: MLHKVTZPPGHPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-[4-(methylthio)benzyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.884591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7499084
• LogD (pH = 7.4): 3.749995
• Log P: 3.7499976
• Molar Refractivity: 95.0775 cm^3
• Polarizability: 35.7164 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.33
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4