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

• ChemBase ID: 123537
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: n12c(nnc1ccc(n2)SCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CSc1ccc2n(n1)c(nn2)C(C)C
• InChI: InChI=1S/C10H12N4O2S/c1-6(2)10-12-11-7-3-4-8(13-14(7)10)17-5-9(15)16/h3-4,6H,5H2,1-2H3,(H,15,16)
• InChIKey: IIMRJVDGQPNOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217890
• PubChem CID: 45495865

CALCULATED PROPERTIES

• Acid pKa: 3.4746428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5883036
• LogD (pH = 7.4): -1.9403893
• Log P: 1.27445
• Molar Refractivity: 76.9365 cm^3
• Polarizability: 24.300936 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true