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

• ChemBase ID: 27947
• Molecular Formular: C10H9ClFN3OS
• Molecular Mass: 273.7143632
• Monoisotopic Mass: 273.01388882
• SMILES: n1(c(nnc1COc1cc(c(cc1)F)Cl)S)C
• Canonical SMILES: Fc1ccc(cc1Cl)OCc1nnc(n1C)S
• InChI: InChI=1S/C10H9ClFN3OS/c1-15-9(13-14-10(15)17)5-16-6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3,(H,14,17)
• InChIKey: HLDWJYHUIZOJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968894
• PubChem SID: 160991254
• PubChem CID: 25219025

CALCULATED PROPERTIES

• Acid pKa: 6.78972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.261251
• LogD (pH = 7.4): 1.638357
• Log P: 2.2821722
• Molar Refractivity: 67.0328 cm^3
• Polarizability: 24.894537 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