2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid

• ChemBase ID: 28112
• Molecular Formular: C12H11N3O2S2
• Molecular Mass: 293.36464
• Monoisotopic Mass: 293.02926861
• SMILES: n12c(nnc1SC(C(=O)O)CC)sc1c2cccc1
• Canonical SMILES: CCC(C(=O)O)Sc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C12H11N3O2S2/c1-2-8(10(16)17)18-11-13-14-12-15(11)7-5-3-4-6-9(7)19-12/h3-6,8H,2H2,1H3,(H,16,17)
• InChIKey: DXIOEFVDNUIHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid
• IUPAC Traditional name: 2-{7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}butanoic acid
• Synonyms: 2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio)butanoic acid

Database IDs

• MDL Number: MFCD03765603
• PubChem SID: 160991419
• PubChem CID: 2772427

CALCULATED PROPERTIES

• Acid pKa: 4.2282515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1908993
• LogD (pH = 7.4): -0.5713244
• Log P: 2.4836
• Molar Refractivity: 87.3227 cm^3
• Polarizability: 29.589455 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false