5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol

• ChemBase ID: 232475
• Molecular Formular: C13H13N3S
• Molecular Mass: 243.32742
• Monoisotopic Mass: 243.08301843
• SMILES: n12c(nnc2S)cc(c2c1c(cc(c2)C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)cc1n2c(S)nn1
• InChI: InChI=1S/C13H13N3S/c1-7-4-9(3)12-10(5-7)8(2)6-11-14-15-13(17)16(11)12/h4-6H,1-3H3,(H,15,17)
• InChIKey: ICVNTNDWRJGXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• IUPAC Traditional name: 5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol
• Synonyms: 5,7,9-Trimethyl-[1,2,4]triazolo[4,3-a]quinoline-1-thiol

Database IDs

• MDL Number: MFCD02329013
• PubChem SID: 164288385
• PubChem CID: 703799

CALCULATED PROPERTIES

• Acid pKa: 8.131726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1346576
• LogD (pH = 7.4): 3.064814
• Log P: 3.135697
• Molar Refractivity: 75.087 cm^3
• Polarizability: 28.287943 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%