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

• ChemBase ID: 233111
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: n12c(nnc2S)cc(c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n1c(S)nnc1cc2C
• InChI: InChI=1S/C12H11N3OS/c1-7-5-11-13-14-12(17)15(11)10-6-8(16-2)3-4-9(7)10/h3-6H,1-2H3,(H,14,17)
• InChIKey: PSFXBSNENTWMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• IUPAC Traditional name: 8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• Synonyms: 8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline-1-thiol

Database IDs

• MDL Number: MFCD06654988
• PubChem SID: 164289021
• PubChem CID: 2360761

CALCULATED PROPERTIES

• Acid pKa: 7.783016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9489042
• LogD (pH = 7.4): 1.8074238
• Log P: 1.951183
• Molar Refractivity: 71.4678 cm^3
• Polarizability: 27.25206 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 2.905

Product Information

• Purity: 95%