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

• ChemBase ID: 27996
• Molecular Formular: C11H11ClFN3OS
• Molecular Mass: 287.7409432
• Monoisotopic Mass: 287.02953889
• SMILES: n1(c(nnc1COc1c(cc(cc1)F)Cl)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2Cl)F)nnc1S
• InChI: InChI=1S/C11H11ClFN3OS/c1-2-16-10(14-15-11(16)18)6-17-9-4-3-7(13)5-8(9)12/h3-5H,2,6H2,1H3,(H,15,18)
• InChIKey: OIZMNXGLWAGLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(2-Chloro-4-fluorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 667414-15-5
• MDL Number: MFCD04054650
• PubChem SID: 160991303
• PubChem CID: 3732867

CALCULATED PROPERTIES

• Acid pKa: 6.890154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6222868
• LogD (pH = 7.4): 2.0618427
• Log P: 2.6389802
• Molar Refractivity: 71.7814 cm^3
• Polarizability: 26.710085 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