4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile

• ChemBase ID: 82533
• Molecular Formular: C14H9Cl2N7O2S
• Molecular Mass: 410.23796
• Monoisotopic Mass: 408.99154892
• SMILES: n1(c(nnc1Cn1c(c(Cl)nc1)Cl)Sc1c(cc(cc1)C#N)[N+](=O)[O-])C
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl2N7O2S/c1-21-11(6-22-7-18-12(15)13(22)16)19-20-14(21)26-10-3-2-8(5-17)4-9(10)23(24)25/h2-4,7H,6H2,1H3
• InChIKey: XSLRIARNKJHXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile
• Synonyms: 4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-3-nitrobenzonitrile

Database IDs

• MDL Number: MFCD00113350
• PubChem SID: 162069652
• PubChem CID: 2778706

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.831687
• LogD (pH = 7.4): 2.8331838
• Log P: 2.8332028
• Molar Refractivity: 101.7925 cm^3
• Polarizability: 36.657425 Å^3
• Polar Surface Area: 118.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true