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

• ChemBase ID: 239663
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-3-7-15(8-4-12)22-11-16-18-19-17(23)20(16)13-5-9-14(21-2)10-6-13/h3-10H,11H2,1-2H3,(H,19,23)
• InChIKey: QSUMVEFMJDKLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01647436
• PubChem SID: 164295573
• PubChem CID: 769943

CALCULATED PROPERTIES

• Acid pKa: 7.607859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9348097
• LogD (pH = 7.4): 2.7361708
• Log P: 2.9381
• Molar Refractivity: 103.6129 cm^3
• Polarizability: 35.99001 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.144

Product Information

• Purity: 95%