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

• ChemBase ID: 230398
• Molecular Formular: C18H18ClN3O2S
• Molecular Mass: 375.87242
• Monoisotopic Mass: 375.08082551
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-3-23-15-7-5-14(6-8-15)22-17(20-21-18(22)25)11-24-16-9-4-13(19)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,21,25)
• InChIKey: AOIPVFTVXPSFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655053
• PubChem SID: 164286308
• PubChem CID: 2383097

CALCULATED PROPERTIES

• Acid pKa: 7.4408903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7937813
• LogD (pH = 7.4): 3.5284913
• Log P: 3.7986
• Molar Refractivity: 113.1663 cm^3
• Polarizability: 39.69158 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.176

Product Information

• Purity: 95%