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

• ChemBase ID: 27869
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2)Cl)nnc1S
• InChI: InChI=1S/C11H12ClN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
• InChIKey: STSBDYRUSUGXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335215-60-6
• MDL Number: MFCD02046337
• PubChem SID: 160991176
• PubChem CID: 767266

CALCULATED PROPERTIES

• Acid pKa: 7.2429833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4887729
• LogD (pH = 7.4): 2.13244
• Log P: 2.4962783
• Molar Refractivity: 71.565 cm^3
• Polarizability: 26.93331 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.963

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%