1-(2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}phenyl)triaz-2-yn-2-ium-1-ide

• ChemBase ID: 81142
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)NCCSC(C)(C)C
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)NCCSC(C)(C)C
• InChI: InChI=1S/C13H18N4OS/c1-13(2,3)19-9-8-15-12(18)10-6-4-5-7-11(10)16-17-14/h4-7H,8-9H2,1-3H3,(H,15,18)
• InChIKey: AGUBCPLRQKBOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}phenyl)triaz-2-yn-2-ium-1-ide
• IUPAC Traditional name: 1-(2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}phenyl)triaz-2-yn-2-ium-1-ide
• Synonyms: N1-[2-(tert-butylthio)ethyl]-2-azidobenzamide

Database IDs

• MDL Number: MFCD00211408
• PubChem SID: 162068261
• PubChem CID: 57359096

CALCULATED PROPERTIES

• Acid pKa: 4.2691236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.975972
• LogD (pH = 7.4): 3.9998105
• Log P: 2.4051259
• Molar Refractivity: 101.4725 cm^3
• Polarizability: 29.512493 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true