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

• ChemBase ID: 124033
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: n12c(nnc2)ccc(n1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ccc2n(n1)cnn2
• InChI: InChI=1S/C8H8N4O2S/c13-8(14)3-4-15-7-2-1-6-10-9-5-12(6)11-7/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: YRWYTTJFMMIWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218386
• PubChem CID: 49651947

CALCULATED PROPERTIES

• Acid pKa: 3.375799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5944577
• LogD (pH = 7.4): -2.8850343
• Log P: 0.375505
• Molar Refractivity: 67.8954 cm^3
• Polarizability: 20.728111 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true