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

• ChemBase ID: 280289
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: n12c(nnc2S)cc(c2c1c(ccc2)C)C
• Canonical SMILES: Cc1cccc2c1n1c(S)nnc1cc2C
• InChI: InChI=1S/C12H11N3S/c1-7-4-3-5-9-8(2)6-10-13-14-12(16)15(10)11(7)9/h3-6H,1-2H3,(H,14,16)
• InChIKey: GDSVRKAUEMWIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07656558
• PubChem SID: 180665820
• PubChem CID: 16228950

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6210809
• LogD (pH = 7.4): 2.5400531
• Log P: 2.6222756
• Molar Refractivity: 70.0458 cm^3
• Polarizability: 26.52393 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.060909
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%