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

• ChemBase ID: 28055
• Molecular Formular: C11H12FN3OS
• Molecular Mass: 253.2958832
• Monoisotopic Mass: 253.06851124
• SMILES: n1(c(nnc1S)C(Oc1ccc(F)cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C11H12FN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,17)
• InChIKey: NZSMGJBFIRXGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725217-86-7
• MDL Number: MFCD04138065
• PubChem SID: 160991362
• PubChem CID: 3806088

CALCULATED PROPERTIES

• Acid pKa: 7.237033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2392855
• LogD (pH = 7.4): 1.8798424
• Log P: 2.246892
• Molar Refractivity: 66.7219 cm^3
• Polarizability: 24.752108 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