3-({[bis(propan-2-yl)carbamoyl]methyl}sulfanyl)-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 81858
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: [n+]1(nc(nc2ccccc12)SCC(=O)N(C(C)C)C(C)C)[O-]
• Canonical SMILES: CC(N(C(=O)CSc1n[n+]([O-])c2c(n1)cccc2)C(C)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)18(11(3)4)14(20)9-22-15-16-12-7-5-6-8-13(12)19(21)17-15/h5-8,10-11H,9H2,1-4H3
• InChIKey: UAKNDOMQWXHGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[bis(propan-2-yl)carbamoyl]methyl}sulfanyl)-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-{[(diisopropylcarbamoyl)methyl]sulfanyl}-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-{[2-(diisopropylamino)-2-oxoethyl]thio}-1,2,4-benzotriazin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00219267
• PubChem SID: 162068977
• PubChem CID: 2777850

CALCULATED PROPERTIES

• Acid pKa: 18.674036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1149328
• LogD (pH = 7.4): 2.1149328
• Log P: 2.1149328
• Molar Refractivity: 99.2171 cm^3
• Polarizability: 34.676853 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true