1-(dichloro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 78718
• Molecular Formular: C12H10Cl2N4
• Molecular Mass: 281.1406
• Monoisotopic Mass: 280.0282517
• SMILES: n1c(nc(nc1N1c2ccccc2CCC1)Cl)Cl
• Canonical SMILES: Clc1nc(nc(n1)Cl)N1CCCc2c1cccc2
• InChI: InChI=1S/C12H10Cl2N4/c13-10-15-11(14)17-12(16-10)18-7-3-5-8-4-1-2-6-9(8)18/h1-2,4,6H,3,5,7H2
• InChIKey: AJEQBHHBPKBVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(dichloro-1,3,5-triazin-2-yl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD00024048
• PubChem SID: 162043481
• PubChem CID: 328726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4996777
• LogD (pH = 7.4): 4.4996777
• Log P: 4.4996777
• Molar Refractivity: 74.7583 cm^3
• Polarizability: 27.161787 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true