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

• ChemBase ID: 27878
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: n1(c(nnc1S)C(Oc1cc(Cl)ccc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-6-4-5-9(13)7-10/h4-8H,3H2,1-2H3,(H,15,18)
• InChIKey: JPGJBFIWJVGLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 478686-86-1
• MDL Number: MFCD03943514
• PubChem SID: 160991185
• PubChem CID: 3753657

CALCULATED PROPERTIES

• Acid pKa: 7.3228726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0587873
• LogD (pH = 7.4): 2.7427554
• Log P: 3.0650425
• Molar Refractivity: 76.0589 cm^3
• Polarizability: 28.775463 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