3-[(2-ethoxy-2-oxoethyl)sulfanyl]-7-methoxy-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 83716
• Molecular Formular: C12H13N3O4S
• Molecular Mass: 295.31432
• Monoisotopic Mass: 295.06267691
• SMILES: [n+]1(nc(nc2ccc(cc12)OC)SCC(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)CSc1n[n+]([O-])c2c(n1)ccc(c2)OC
• InChI: InChI=1S/C12H13N3O4S/c1-3-19-11(16)7-20-12-13-9-5-4-8(18-2)6-10(9)15(17)14-12/h4-6H,3,7H2,1-2H3
• InChIKey: FKOVNNWVWXLZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-7-methoxy-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-7-methoxy-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-[(2-ethoxy-2-oxoethyl)thio]-7-methoxy-1,2,4-benzotriazin-1-ium-1-olate

Database IDs

• MDL Number: MFCD00178842
• PubChem SID: 162070833
• PubChem CID: 2780801

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2727879
• LogD (pH = 7.4): 1.2727879
• Log P: 1.2727879
• Molar Refractivity: 85.2476 cm^3
• Polarizability: 29.427114 Å^3
• Polar Surface Area: 86.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true