4-[(5-{[(naphthalen-1-ylmethyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 84785
• Molecular Formular: C27H20N4O3S2
• Molecular Mass: 512.6027
• Monoisotopic Mass: 512.09768252
• SMILES: n1(c2ccccc2)c(nnc1CSCc1cccc2ccccc12)Sc1ccc(cc1[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1c1ccccc1)CSCc1cccc2c1cccc2
• InChI: InChI=1S/C27H20N4O3S2/c32-16-19-13-14-25(24(15-19)31(33)34)36-27-29-28-26(30(27)22-10-2-1-3-11-22)18-35-17-21-9-6-8-20-7-4-5-12-23(20)21/h1-16H,17-18H2
• InChIKey: CUEZOSUKWBWOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[(naphthalen-1-ylmethyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(5-{[(naphthalen-1-ylmethyl)sulfanyl]methyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-[(5-{[(1-naphthylmethyl)thio]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD01570830
• PubChem SID: 162071901
• PubChem CID: 2794922

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.4295883
• LogD (pH = 7.4): 6.4296
• Log P: 6.4296
• Molar Refractivity: 158.3216 cm^3
• Polarizability: 56.793545 Å^3
• Polar Surface Area: 93.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false