3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-6-thiol

• ChemBase ID: 60038
• Molecular Formular: C11H8N4S
• Molecular Mass: 228.27302
• Monoisotopic Mass: 228.04696728
• SMILES: n12c(nnc1ccc(n2)S)c1ccccc1
• Canonical SMILES: Sc1ccc2n(n1)c(nn2)c1ccccc1
• InChI: InChI=1S/C11H8N4S/c16-10-7-6-9-12-13-11(15(9)14-10)8-4-2-1-3-5-8/h1-7H,(H,14,16)
• InChIKey: ZFSRIRQNMXGKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-6-thiol
• IUPAC Traditional name: 3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-6-thiol
• Synonyms: 3-Phenyl[1,2,4]triazolo[4,3-b]pyridazine-6-thiol

Database IDs

• MDL Number: MFCD01219663
• PubChem SID: 162025779
• PubChem CID: 2050083

CALCULATED PROPERTIES

• Acid pKa: 7.665067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.402075
• LogD (pH = 7.4): 2.2252946
• Log P: 2.4049559
• Molar Refractivity: 87.4147 cm^3
• Polarizability: 24.840199 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false