4-[(5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde

• ChemBase ID: 84792
• Molecular Formular: C26H22N4O4S
• Molecular Mass: 486.54228
• Monoisotopic Mass: 486.1361762
• SMILES: n1(c2ccccc2)c(nnc1COc1ccc(c2c1CCC2)C)Sc1ccc(cc1[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1c1ccccc1)COc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C26H22N4O4S/c1-17-10-12-23(21-9-5-8-20(17)21)34-16-25-27-28-26(29(25)19-6-3-2-4-7-19)35-24-13-11-18(15-31)14-22(24)30(32)33/h2-4,6-7,10-15H,5,8-9,16H2,1H3
• InChIKey: UGPGTABDHHVFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[(5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde
• Synonyms: 4-[(5-{[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD01570870
• PubChem SID: 162071908
• PubChem CID: 2794927

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.0680947
• LogD (pH = 7.4): 6.0681
• Log P: 6.0681
• Molar Refractivity: 148.6139 cm^3
• Polarizability: 51.459763 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false