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

• ChemBase ID: 113758
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: n12c(nnc1S)cc(c1c2cccc1)C
• Canonical SMILES: Cc1cc2nnc(n2c2c1cccc2)S
• InChI: InChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
• InChIKey: VSUPYSJUZGXREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35359-27-4
• MDL Number: MFCD01124519; MFCD03655037
• PubChem SID: 162098719
• PubChem CID: 700904

CALCULATED PROPERTIES

• Acid pKa: 7.9711714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1074114
• LogD (pH = 7.4): 2.009935
• Log P: 2.1088543
• Molar Refractivity: 65.0046 cm^3
• Polarizability: 24.758942 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.189
• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%; 95+%