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

• ChemBase ID: 28046
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H21N3OS/c1-10(13-16-17-14(20)18(13)5)19-12-8-6-11(7-9-12)15(2,3)4/h6-10H,1-5H3,(H,17,20)
• InChIKey: JGNUIOGFUDACOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-43-2
• MDL Number: MFCD03943462
• PubChem SID: 160991353
• PubChem CID: 3480892

CALCULATED PROPERTIES

• Acid pKa: 7.617509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6460497
• LogD (pH = 7.4): 3.4532468
• Log P: 3.6492462
• Molar Refractivity: 85.1714 cm^3
• Polarizability: 32.32814 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