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

• ChemBase ID: 297146
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: Cc1cc2ccccc2n2c1nnc2S
• Canonical SMILES: Cc1cc2ccccc2n2c1nnc2S
• InChI: InChI=1S/C11H9N3S/c1-7-6-8-4-2-3-5-9(8)14-10(7)12-13-11(14)15/h2-6H,1H3,(H,13,15)
• InChIKey: QLLRNRNVIDUGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35359-27-4
• MDL Number: MFCD06409316
• PubChem SID: 180682677
• PubChem CID: 19837109

CALCULATED PROPERTIES

• Acid pKa: 7.9601107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.107362
• LogD (pH = 7.4): 2.007682
• Log P: 2.1088543
• Molar Refractivity: 65.0046 cm^3
• Polarizability: 24.758896 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%