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

• ChemBase ID: 28118
• Molecular Formular: C11H9N3O2S2
• Molecular Mass: 279.33806
• Monoisotopic Mass: 279.01361854
• SMILES: n12c(nnc1SC(C(=O)O)C)sc1c2cccc1
• Canonical SMILES: OC(=O)C(Sc1nnc2n1c1ccccc1s2)C
• InChI: InChI=1S/C11H9N3O2S2/c1-6(9(15)16)17-10-12-13-11-14(10)7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H,15,16)
• InChIKey: PLHCMMFAXPTJNX-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}propanoic 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}propanoic acid
• Synonyms: 2-([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio)propanoic acid

Database IDs

• MDL Number: MFCD04277489
• PubChem SID: 160991425
• PubChem CID: 2772437

CALCULATED PROPERTIES

• Acid pKa: 4.142906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6412686
• LogD (pH = 7.4): -1.1034795
• Log P: 2.015
• Molar Refractivity: 82.7987 cm^3
• Polarizability: 27.755396 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false