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

• ChemBase ID: 124948
• Molecular Formular: C8H5F3N4O2S
• Molecular Mass: 278.2111096
• Monoisotopic Mass: 278.00853108
• SMILES: n12c(nnc1ccc(n2)SCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C8H5F3N4O2S/c9-8(10,11)7-13-12-4-1-2-5(14-15(4)7)18-3-6(16)17/h1-2H,3H2,(H,16,17)
• InChIKey: TWDGSXDSARAMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219301
• PubChem CID: 52319474

CALCULATED PROPERTIES

• Acid pKa: 3.224381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9173291
• LogD (pH = 7.4): -2.103856
• Log P: 1.3372384
• Molar Refractivity: 68.7453 cm^3
• Polarizability: 20.405344 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true