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

• ChemBase ID: 27995
• Molecular Formular: C10H9ClFN3OS
• Molecular Mass: 273.7143632
• Monoisotopic Mass: 273.01388882
• SMILES: n1(c(nnc1COc1c(cc(cc1)F)Cl)S)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1nnc(n1C)S
• InChI: InChI=1S/C10H9ClFN3OS/c1-15-9(13-14-10(15)17)5-16-8-3-2-6(12)4-7(8)11/h2-4H,5H2,1H3,(H,14,17)
• InChIKey: WVEBJJXXPVDWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04138137
• PubChem SID: 160991302
• PubChem CID: 17376317

CALCULATED PROPERTIES

• Acid pKa: 6.793798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2614415
• LogD (pH = 7.4): 1.6410904
• Log P: 2.2821722
• Molar Refractivity: 67.0328 cm^3
• Polarizability: 24.889378 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false