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

• ChemBase ID: 28041
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)CC)C)CC
• Canonical SMILES: CCc1ccc(cc1)OC(c1nnc(n1CC)S)C
• InChI: InChI=1S/C14H19N3OS/c1-4-11-6-8-12(9-7-11)18-10(3)13-15-16-14(19)17(13)5-2/h6-10H,4-5H2,1-3H3,(H,16,19)
• InChIKey: ACSUILVRYGORER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669708-91-2
• MDL Number: MFCD04058188
• PubChem SID: 160991348
• PubChem CID: 3157670

CALCULATED PROPERTIES

• Acid pKa: 7.6925344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4162948
• LogD (pH = 7.4): 3.2482667
• Log P: 3.418988
• Molar Refractivity: 80.8963 cm^3
• Polarizability: 30.487991 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false