5-(4-tert-butylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27984
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)CC
• Canonical SMILES: CCn1c(COc2ccc(cc2)C(C)(C)C)nnc1S
• InChI: InChI=1S/C15H21N3OS/c1-5-18-13(16-17-14(18)20)10-19-12-8-6-11(7-9-12)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)
• InChIKey: IQQXSXOCDIOQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667437-94-7
• MDL Number: MFCD03900742
• PubChem SID: 160991291
• PubChem CID: 4993271

CALCULATED PROPERTIES

• Acid pKa: 7.6171083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4340892
• LogD (pH = 7.4): 3.2411482
• Log P: 3.43729
• Molar Refractivity: 85.4261 cm^3
• Polarizability: 32.328365 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