4-(4-chlorophenyl)-5-(4-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231143
• Molecular Formular: C17H16ClN3O2S
• Molecular Mass: 361.84584
• Monoisotopic Mass: 361.06517545
• SMILES: n1(c(nnc1COc1ccc(cc1)OCC)S)c1ccc(cc1)Cl
• Canonical SMILES: CCOc1ccc(cc1)OCc1nnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C17H16ClN3O2S/c1-2-22-14-7-9-15(10-8-14)23-11-16-19-20-17(24)21(16)13-5-3-12(18)4-6-13/h3-10H,2,11H2,1H3,(H,20,24)
• InChIKey: LLOCAFRCJRZEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(4-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(4-ethoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Chloro-phenyl)-5-(4-ethoxy-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956462
• PubChem SID: 164287053
• PubChem CID: 2389060

CALCULATED PROPERTIES

• Acid pKa: 7.22619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.323536
• LogD (pH = 7.4): 2.952649
• Log P: 3.3314
• Molar Refractivity: 108.1251 cm^3
• Polarizability: 37.925694 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.651

Product Information

• Purity: 95%