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

• ChemBase ID: 82278
• Molecular Formular: C15H8Cl2N6O4S
• Molecular Mass: 439.23282
• Monoisotopic Mass: 437.97047913
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccccc1Nc1nc(nc(n1)Cl)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: Clc1nc(nc(n1)Cl)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H8Cl2N6O4S/c16-13-19-14(17)21-15(20-13)18-9-3-1-2-4-11(9)28-12-6-5-8(22(24)25)7-10(12)23(26)27/h1-7H,(H,18,19,20,21)
• InChIKey: KZUJXDUZCLYDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122564
• PubChem SID: 162069397
• PubChem CID: 2778317

CALCULATED PROPERTIES

• Acid pKa: 10.811244
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 5.8602605
• LogD (pH = 7.4): 5.860098
• Log P: 5.8602624
• Molar Refractivity: 109.2845 cm^3
• Polarizability: 39.0149 Å^3
• Polar Surface Area: 142.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false