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

• ChemBase ID: 233499
• Molecular Formular: C15H12ClN3OS
• Molecular Mass: 317.79328
• Monoisotopic Mass: 317.0389607
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H12ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)
• InChIKey: QWCCPFNBTXBJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 68212-26-0
• MDL Number: MFCD01408777
• PubChem SID: 164289409
• PubChem CID: 764370

CALCULATED PROPERTIES

• Acid pKa: 7.387553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2361572
• LogD (pH = 7.4): 2.9466708
• Log P: 3.2416
• Molar Refractivity: 96.9133 cm^3
• Polarizability: 33.56624 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.17

Product Information

• Purity: 95%