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

• ChemBase ID: 28047
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C16H23N3OS/c1-6-19-14(17-18-15(19)21)11(2)20-13-9-7-12(8-10-13)16(3,4)5/h7-11H,6H2,1-5H3,(H,18,21)
• InChIKey: VOPKJQDDXYTLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968912
• PubChem SID: 160991354
• PubChem CID: 19619421

CALCULATED PROPERTIES

• Acid pKa: 7.681048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0032897
• LogD (pH = 7.4): 3.831638
• Log P: 4.006054
• Molar Refractivity: 89.92 cm^3
• Polarizability: 34.170193 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