4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239636
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C16H15N3OS/c1-11-3-5-12(6-4-11)15-17-18-16(21)19(15)13-7-9-14(20-2)10-8-13/h3-10H,1-2H3,(H,18,21)
• InChIKey: CCJUUPLSYPGETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03818637
• PubChem SID: 164295546
• PubChem CID: 831581

CALCULATED PROPERTIES

• Acid pKa: 8.002718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3460362
• LogD (pH = 7.4): 3.253654
• Log P: 3.3474
• Molar Refractivity: 108.3117 cm^3
• Polarizability: 34.173462 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.555

Product Information

• Purity: 95%