2-{[1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl}acetic acid

• ChemBase ID: 35296
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: n12c(nnc2)ccc(n1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc2n(n1)cnn2
• InChI: InChI=1S/C7H6N4O2S/c12-7(13)3-14-6-2-1-5-9-8-4-11(5)10-6/h1-2,4H,3H2,(H,12,13)
• InChIKey: LGIFSYZPQLJHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl}acetic acid
• IUPAC Traditional name: {[1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl}acetic acid
• Synonyms: 2-([1,2,4]triazolo[4,3-b]pyridazin-6-ylthio)acetic acid; ([1,2,4]Triazolo[4,3-b]pyridazin-6-ylthio)-acetic acid

Database IDs

• MDL Number: MFCD06255176
• PubChem SID: 160998603
• PubChem CID: 4737214

CALCULATED PROPERTIES

• Acid pKa: 3.0822475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3251565
• LogD (pH = 7.4): -3.3850794
• Log P: -0.08950644
• Molar Refractivity: 63.2944 cm^3
• Polarizability: 18.911362 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false