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

• ChemBase ID: 232664
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c(nnc1S)c1cc(OC)ccc1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)c1nnc(n1c1ccc(cc1)C)S
• InChI: InChI=1S/C16H15N3OS/c1-11-6-8-13(9-7-11)19-15(17-18-16(19)21)12-4-3-5-14(10-12)20-2/h3-10H,1-2H3,(H,18,21)
• InChIKey: GKEGWTVRDUYCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619489
• PubChem SID: 164288574
• PubChem CID: 2487352

CALCULATED PROPERTIES

• Acid pKa: 8.018413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3460894
• LogD (pH = 7.4): 3.2566369
• Log P: 3.3474
• Molar Refractivity: 108.3117 cm^3
• Polarizability: 34.176765 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.281

Product Information

• Purity: 95%