1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide

• ChemBase ID: 95643
• Molecular Formular: C14H7F2N5O
• Molecular Mass: 299.2350864
• Monoisotopic Mass: 299.06186631
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
• InChI: InChI=1S/C14H7F2N5O/c15-10-5-6-12(13(16)9(10)7-17)19-14(22)8-3-1-2-4-11(8)20-21-18/h1-6H,(H,19,22)
• InChIKey: XJTVBHGYHOESKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide
• Synonyms: N1-(3-cyano-2,4-difluorophenyl)-2-azidobenzamide

Database IDs

• MDL Number: MFCD00211411
• PubChem SID: 162082292
• PubChem CID: 57359095

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.2401404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0467234
• LogD (pH = 7.4): 4.98329
• Log P: 3.4755259
• Molar Refractivity: 98.1062 cm^3
• Polarizability: 26.5061 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 3