4-(3,4-dimethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238403
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: n1(c(nnc1S)c1ccncc1)c1cc(c(cc1)C)C
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)C)C)c1ccncc1
• InChI: InChI=1S/C15H14N4S/c1-10-3-4-13(9-11(10)2)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h3-9H,1-2H3,(H,18,20)
• InChIKey: QZFFLMOXIVIZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3,4-dimethylphenyl)-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05134116
• PubChem SID: 164294313
• PubChem CID: 951867

CALCULATED PROPERTIES

• Acid pKa: 7.9760556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.74656
• LogD (pH = 7.4): 2.6562872
• Log P: 2.7554
• Molar Refractivity: 104.7328 cm^3
• Polarizability: 32.528545 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%