3-(methylsulfanyl)-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 83713
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: [n+]1(nc(nc2ccccc12)SC)[O-]
• Canonical SMILES: CSc1nc2ccccc2[n+](n1)[O-]
• InChI: InChI=1S/C8H7N3OS/c1-13-8-9-6-4-2-3-5-7(6)11(12)10-8/h2-5H,1H3
• InChIKey: KBZCEKVTVNZKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-(methylsulfanyl)-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-(methylthio)-1,2,4-benzotriazin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00178835
• PubChem SID: 162070830
• PubChem CID: 2780794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7611078
• LogD (pH = 7.4): 1.7611078
• Log P: 1.7611078
• Molar Refractivity: 63.0345 cm^3
• Polarizability: 20.572306 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true