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

• ChemBase ID: 857631
• Molecular Formular: C15H14F3N7
• Molecular Mass: 349.3137696
• Monoisotopic Mass: 349.12627814
• SMILES: n1nc([nH]c1CCNc1nc(c2ccc(C(F)(F)F)cc2)cnn1)C
• Canonical SMILES: Cc1nnc([nH]1)CCNc1nncc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N7/c1-9-21-13(24-23-9)6-7-19-14-22-12(8-20-25-14)10-2-4-11(5-3-10)15(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,22,25)(H,21,23,24)
• InChIKey: ZVVOCCSDJUZINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.413653
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2074407
• LogD (pH = 7.4): 1.2111636
• Log P: 1.2112492
• Molar Refractivity: 89.714 cm^3
• Polarizability: 31.742693 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -5.28
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 5