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

• ChemBase ID: 233655
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nnc(n1c1ccc(cc1)C)S
• InChI: InChI=1S/C16H15N3OS/c1-11-7-9-12(10-8-11)19-15(17-18-16(19)21)13-5-3-4-6-14(13)20-2/h3-10H,1-2H3,(H,18,21)
• InChIKey: MYMIOSWHDQLVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23292-16-2
• MDL Number: MFCD02228497
• PubChem SID: 164289565
• PubChem CID: 865732

CALCULATED PROPERTIES

• Acid pKa: 8.031795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3461404
• LogD (pH = 7.4): 3.259113
• Log P: 3.3474
• Molar Refractivity: 108.3117 cm^3
• Polarizability: 34.180916 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%