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

• ChemBase ID: 95687
• Molecular Formular: C11H6F2N4OS
• Molecular Mass: 280.2533464
• Monoisotopic Mass: 280.02303827
• SMILES: [N+](=[N-])=Nc1c(C(=O)Nc2ccc(cc2F)F)scc1
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C11H6F2N4OS/c12-6-1-2-8(7(13)5-6)15-11(18)10-9(16-17-14)3-4-19-10/h1-5H,(H,15,18)
• InChIKey: DTVPGEHATXPGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,4-difluorophenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-{2-[(2,4-difluorophenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• Synonyms: N2-(2,4-difluorophenyl)-3-azidothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00211428
• PubChem SID: 162082336
• PubChem CID: 57359099

CALCULATED PROPERTIES

• Acid pKa: 4.0854144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0581
• LogD (pH = 7.4): 4.8348536
• Log P: 3.483126
• Molar Refractivity: 89.2745 cm^3
• Polarizability: 23.467981 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true