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

• ChemBase ID: 280290
• Molecular Formular: C16H11N3S
• Molecular Mass: 277.34364
• Monoisotopic Mass: 277.06736837
• SMILES: n12c(nnc1S)cc(c1c2cccc1)c1ccccc1
• Canonical SMILES: Sc1nnc2n1c1ccccc1c(c2)c1ccccc1
• InChI: InChI=1S/C16H11N3S/c20-16-18-17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)19(15)16/h1-10H,(H,18,20)
• InChIKey: PRBBCWVYYQKLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• IUPAC Traditional name: 5-phenyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• Synonyms: 5-phenyl[1,2,4]triazolo[4,3-a]quinoline-1-thiol

Database IDs

• MDL Number: MFCD09702309
• PubChem SID: 180665821
• PubChem CID: 4244800

CALCULATED PROPERTIES

• Acid pKa: 8.175719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2417507
• LogD (pH = 7.4): 3.1780822
• Log P: 3.2426581
• Molar Refractivity: 85.0996 cm^3
• Polarizability: 34.064415 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.556

Product Information

• Purity: 95%