5-(4-chlorophenoxymethyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239660
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN3O2S/c1-2-22-14-9-5-13(6-10-14)21-16(19-20-17(21)24)11-23-15-7-3-12(18)4-8-15/h3-10H,2,11H2,1H3,(H,20,24)
• InChIKey: DCEVOGDKJPIIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364198
• PubChem SID: 164295570
• PubChem CID: 16460976

CALCULATED PROPERTIES

• Acid pKa: 7.369108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.325723
• LogD (pH = 7.4): 3.0275471
• Log P: 3.3314
• Molar Refractivity: 108.1251 cm^3
• Polarizability: 37.92753 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.027

Product Information

• Purity: 95%