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

• ChemBase ID: 239658
• Molecular Formular: C15H11Cl2N3OS
• Molecular Mass: 352.23834
• Monoisotopic Mass: 350.99998835
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C15H11Cl2N3OS/c16-10-1-5-12(6-2-10)20-14(18-19-15(20)22)9-21-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,19,22)
• InChIKey: NBGDUTFBYUEICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166518
• PubChem SID: 164295568
• PubChem CID: 984190

CALCULATED PROPERTIES

• Acid pKa: 7.084394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7487435
• LogD (pH = 7.4): 3.2972193
• Log P: 3.7596
• Molar Refractivity: 101.7181 cm^3
• Polarizability: 35.438942 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.236

Product Information

• Purity: 95%