2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetic acid

• ChemBase ID: 124732
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C8H8N4O2S/c1-5-9-10-6-2-3-7(11-12(5)6)15-4-8(13)14/h2-3H,4H2,1H3,(H,13,14)
• InChIKey: HOVUWDAGRJBGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)acetic acid
• Synonyms: 2-((3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetic acid

Database IDs

• PubChem SID: 162219085
• PubChem CID: 4736984

CALCULATED PROPERTIES

• Acid pKa: 3.2700963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0632427
• LogD (pH = 7.4): -3.238748
• Log P: -0.0758889
• Molar Refractivity: 67.7351 cm^3
• Polarizability: 20.65546 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true