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

• ChemBase ID: 27975
• Molecular Formular: C11H12ClN3OS
• Molecular Mass: 269.75048
• Monoisotopic Mass: 269.0389607
• SMILES: n1(c(nnc1COc1c(Cl)cccc1)S)CC
• Canonical SMILES: CCn1c(COc2ccccc2Cl)nnc1S
• InChI: InChI=1S/C11H12ClN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-6-4-3-5-8(9)12/h3-6H,2,7H2,1H3,(H,14,17)
• InChIKey: IUWXNWDFGZNIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04140536
• PubChem SID: 160991282
• PubChem CID: 973085

CALCULATED PROPERTIES

• Acid pKa: 7.2461147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.488826
• LogD (pH = 7.4): 2.1341238
• Log P: 2.4962783
• Molar Refractivity: 71.565 cm^3
• Polarizability: 26.95925 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false