4,6-dichloro-N-{2-[(4-chloro-2-nitrophenyl)sulfanyl]phenyl}-1,3,5-triazin-2-amine

• ChemBase ID: 82277
• Molecular Formular: C15H8Cl3N5O2S
• Molecular Mass: 428.68032
• Monoisotopic Mass: 426.94642856
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccccc1Nc1nc(nc(n1)Cl)Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1Nc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C15H8Cl3N5O2S/c16-8-5-6-12(10(7-8)23(24)25)26-11-4-2-1-3-9(11)19-15-21-13(17)20-14(18)22-15/h1-7H,(H,19,20,21,22)
• InChIKey: HTTVQJAHXVRVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-{2-[(4-chloro-2-nitrophenyl)sulfanyl]phenyl}-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-{2-[(4-chloro-2-nitrophenyl)sulfanyl]phenyl}-1,3,5-triazin-2-amine
• Synonyms: N2-{2-[(4-chloro-2-nitrophenyl)thio]phenyl}-4,6-dichloro-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00122560
• PubChem SID: 162069396
• PubChem CID: 2778316

CALCULATED PROPERTIES

• Acid pKa: 10.8157625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.5243206
• LogD (pH = 7.4): 6.5241604
• Log P: 6.524323
• Molar Refractivity: 106.7646 cm^3
• Polarizability: 38.940655 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false