5-nitro-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}benzonitrile

• ChemBase ID: 33969
• Molecular Formular: C16H12N6O2
• Molecular Mass: 320.30548
• Monoisotopic Mass: 320.10217365
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(Cn3ncnc3)cc2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1Nc1ccc(cc1)Cn1cncn1)[N+](=O)[O-]
• InChI: InChI=1S/C16H12N6O2/c17-8-13-7-15(22(23)24)5-6-16(13)20-14-3-1-12(2-4-14)9-21-11-18-10-19-21/h1-7,10-11,20H,9H2
• InChIKey: VGNLQPWECUWQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}benzonitrile
• IUPAC Traditional name: 5-nitro-2-{[4-(1,2,4-triazol-1-ylmethyl)phenyl]amino}benzonitrile
• Synonyms: 5-Nitro-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl] amino}benzonitrile

Database IDs

• MDL Number: MFCD09455400
• PubChem SID: 160997276
• PubChem CID: 17221338

CALCULATED PROPERTIES

• Acid pKa: 16.99014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.674843
• LogD (pH = 7.4): 2.6750627
• Log P: 2.6750655
• Molar Refractivity: 100.2806 cm^3
• Polarizability: 32.060234 Å^3
• Polar Surface Area: 112.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false