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

• ChemBase ID: 28056
• Molecular Formular: C12H14FN3OS
• Molecular Mass: 267.3224632
• Monoisotopic Mass: 267.0841613
• SMILES: n1(c(nnc1S)C(Oc1ccc(F)cc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1)F)C
• InChI: InChI=1S/C12H14FN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,18)
• InChIKey: LRZFYXLDPCBIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725217-84-5
• MDL Number: MFCD04138269
• PubChem SID: 160991363
• PubChem CID: 3283342

CALCULATED PROPERTIES

• Acid pKa: 7.3181596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.597377
• LogD (pH = 7.4): 2.2790442
• Log P: 2.6037
• Molar Refractivity: 71.4705 cm^3
• Polarizability: 26.582031 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