N-[2-(2-chlorophenyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 740668
• Molecular Formular: C18H17ClN4
• Molecular Mass: 324.80738
• Monoisotopic Mass: 324.11417424
• SMILES: n1c(nncc1c1c(C)cccc1)NCCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CCNc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C18H17ClN4/c1-13-6-2-4-8-15(13)17-12-21-23-18(22-17)20-11-10-14-7-3-5-9-16(14)19/h2-9,12H,10-11H2,1H3,(H,20,22,23)
• InChIKey: PXKCGWISEHKYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3850713
• LogD (pH = 7.4): 4.385204
• Log P: 4.3852057
• Molar Refractivity: 96.7032 cm^3
• Polarizability: 36.586754 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: 4.94
• LOG S: -5.45
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5