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

• ChemBase ID: 280287
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: n12c(nnc2S)cc(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)n1c(S)nnc1cc2C
• InChI: InChI=1S/C12H11N3S/c1-7-3-4-9-8(2)6-11-13-14-12(16)15(11)10(9)5-7/h3-6H,1-2H3,(H,14,16)
• InChIKey: HJSNTFUNFAINKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702306
• PubChem SID: 180665818
• PubChem CID: 16228948

CALCULATED PROPERTIES

• Acid pKa: 8.034932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6209936
• LogD (pH = 7.4): 2.5354993
• Log P: 2.6222756
• Molar Refractivity: 70.0458 cm^3
• Polarizability: 26.522572 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%