3-{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: 14747
• Molecular Formular: C11H9N3O2S2
• Molecular Mass: 279.33806
• Monoisotopic Mass: 279.01361854
• SMILES: n12c(nnc1SCCC(=O)O)sc1c2cccc1
• Canonical SMILES: OC(=O)CCSc1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C11H9N3O2S2/c15-9(16)5-6-17-10-12-13-11-14(10)7-3-1-2-4-8(7)18-11/h1-4H,5-6H2,(H,15,16)
• InChIKey: SHBILBIKDTZGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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: 3-{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: 3-(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD01917459
• PubChem SID: 160978054
• PubChem CID: 1086718

CALCULATED PROPERTIES

• Acid pKa: 4.2832875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6329647
• LogD (pH = 7.4): -1.1385232
• Log P: 1.8738
• Molar Refractivity: 82.9058 cm^3
• Polarizability: 27.752941 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