4,6-dichloro-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine

• ChemBase ID: 78702
• Molecular Formular: C9H3Cl5N4
• Molecular Mass: 344.41192
• Monoisotopic Mass: 341.88003452
• SMILES: n1c(nc(nc1Cl)Cl)Nc1c(cc(c(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(nc(n1)Cl)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C9H3Cl5N4/c10-3-1-5(12)6(2-4(3)11)15-9-17-7(13)16-8(14)18-9/h1-2H,(H,15,16,17,18)
• InChIKey: MDTNHOUOHFTOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-(2,4,5-trichlorophenyl)-1,3,5-triazin-2-amine
• Synonyms: N2-(2,4,5-trichlorophenyl)-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00115401
• PubChem SID: 162043465
• PubChem CID: 16765

CALCULATED PROPERTIES

• Acid pKa: 9.947059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6036634
• LogD (pH = 7.4): 5.602478
• Log P: 5.6036787
• Molar Refractivity: 76.3654 cm^3
• Polarizability: 28.36918 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false