[1,2,4]triazolo[4,3-a]quinoline-1-thiol

• ChemBase ID: 118884
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n12c(nnc1ccc1c2cccc1)S
• Canonical SMILES: Sc1nnc2n1c1ccccc1cc2
• InChI: InChI=1S/C10H7N3S/c14-10-12-11-9-6-5-7-3-1-2-4-8(7)13(9)10/h1-6H,(H,12,14)
• InChIKey: GQJIGZUQXYCDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]quinoline-1-thiol
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]quinoline-1-thiol
• Synonyms: [1,2,4]triazolo[4,3-a]quinoline-1-thiol

Database IDs

• MDL Number: MFCD00227590
• PubChem SID: 162103181
• PubChem CID: 1280531

CALCULATED PROPERTIES

• Acid pKa: 7.8890705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5936989
• LogD (pH = 7.4): 1.4786967
• Log P: 1.5954329
• Molar Refractivity: 59.9634 cm^3
• Polarizability: 22.994265 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.145

Product Information

• Purity: 95+%