4-methyl-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 74197
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: n1c(n(C)c(n1)c1cc2cccnc2cc1)S
• Canonical SMILES: Cn1c(S)nnc1c1ccc2c(c1)cccn2
• InChI: InChI=1S/C12H10N4S/c1-16-11(14-15-12(16)17)9-4-5-10-8(7-9)3-2-6-13-10/h2-7H,1H3,(H,15,17)
• InChIKey: IFCXDXLPFAHKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(quinolin-6-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(quinol-6-yl)-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01570560
• PubChem SID: 162039116
• PubChem CID: 2736951

CALCULATED PROPERTIES

• Acid pKa: 7.9744954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0543838
• LogD (pH = 7.4): 1.9793301
• Log P: 2.0778823
• Molar Refractivity: 80.6317 cm^3
• Polarizability: 28.006203 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299-304°C

Safety Information

• Storage Warning: Irritant