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

• ChemBase ID: 239659
• Molecular Formular: C16H14ClN3O2S
• Molecular Mass: 347.81926
• Monoisotopic Mass: 347.04952538
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN3O2S/c1-21-13-8-4-12(5-9-13)20-15(18-19-16(20)23)10-22-14-6-2-11(17)3-7-14/h2-9H,10H2,1H3,(H,19,23)
• InChIKey: SJIWTFNQYSGBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01647437
• PubChem SID: 164295569
• PubChem CID: 12451326

CALCULATED PROPERTIES

• Acid pKa: 7.311459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.982425
• LogD (pH = 7.4): 2.656045
• Log P: 2.9889
• Molar Refractivity: 103.3765 cm^3
• Polarizability: 36.088818 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.498

Product Information

• Purity: 95%