5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28011
• Molecular Formular: C12H13F2N3OS
• Molecular Mass: 285.3129264
• Monoisotopic Mass: 285.07473949
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)F)F)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C12H13F2N3OS/c1-3-17-11(15-16-12(17)19)7(2)18-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,19)
• InChIKey: AIGOTKWFYQCTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968906
• PubChem SID: 160991318
• PubChem CID: 17060390

CALCULATED PROPERTIES

• Acid pKa: 6.972027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7325265
• LogD (pH = 7.4): 2.222222
• Log P: 2.7464018
• Molar Refractivity: 71.6869 cm^3
• Polarizability: 26.340029 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