N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 503228
• Molecular Formular: C16H13F3N4S
• Molecular Mass: 350.3614296
• Monoisotopic Mass: 350.0813021
• SMILES: C(c1cc(c2nc(nnc2)NCc2sc(cc2)C)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4S/c1-10-5-6-13(24-10)8-20-15-22-14(9-21-23-15)11-3-2-4-12(7-11)16(17,18)19/h2-7,9H,8H2,1H3,(H,20,22,23)
• InChIKey: AGFGNMZOOQUQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.388499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.415566
• LogD (pH = 7.4): 4.4156637
• Log P: 4.415669
• Molar Refractivity: 90.0221 cm^3
• Polarizability: 32.624588 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: 4.42
• LOG S: -6.21
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4