1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]azocane

• ChemBase ID: 517699
• Molecular Formular: C16H19ClN4
• Molecular Mass: 302.80186
• Monoisotopic Mass: 302.12982431
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCCCCCC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCCCCCC1
• InChI: InChI=1S/C16H19ClN4/c17-14-8-6-13(7-9-14)15-12-18-20-16(19-15)21-10-4-2-1-3-5-11-21/h6-9,12H,1-5,10-11H2
• InChIKey: FGRXUCADJIRXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]azocane
• IUPAC Traditional name: 1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]azocane
• Synonyms: 1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2333183
• LogD (pH = 7.4): 4.233418
• Log P: 4.2334194
• Molar Refractivity: 87.8732 cm^3
• Polarizability: 33.775963 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.94
• LOG S: -4.36
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2