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

• ChemBase ID: 81556
• Molecular Formular: C11H7ClN4OS
• Molecular Mass: 278.71748
• Monoisotopic Mass: 278.00290954
• SMILES: [N+](=[N-])=Nc1c(C(=O)Nc2ccc(cc2)Cl)scc1
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)14-11(17)10-9(15-16-13)5-6-18-10/h1-6H,(H,14,17)
• InChIKey: IKNLIPYUOOMHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00211426
• PubChem SID: 162068675
• PubChem CID: 57359098

CALCULATED PROPERTIES

• Acid pKa: 4.085921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3011036
• LogD (pH = 7.4): 5.3151608
• Log P: 3.7221258
• Molar Refractivity: 93.6465 cm^3
• Polarizability: 25.81361 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true