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

• ChemBase ID: 28048
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: n1(c(nnc1S)C(Oc1ccc(C(C)(C)C)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C17H23N3OS/c1-6-11-20-15(18-19-16(20)22)12(2)21-14-9-7-13(8-10-14)17(3,4)5/h6-10,12H,1,11H2,2-5H3,(H,19,22)
• InChIKey: PFHSGOQCWMQWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968913
• PubChem SID: 160991355
• PubChem CID: 17126460

CALCULATED PROPERTIES

• Acid pKa: 7.7071447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3778925
• LogD (pH = 7.4): 4.2143846
• Log P: 4.380496
• Molar Refractivity: 94.3341 cm^3
• Polarizability: 35.85349 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false