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

• ChemBase ID: 28042
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1S)C(Oc1ccc(cc1)CC)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccc(cc1)CC)C
• InChI: InChI=1S/C15H19N3OS/c1-4-10-18-14(16-17-15(18)20)11(3)19-13-8-6-12(5-2)7-9-13/h4,6-9,11H,1,5,10H2,2-3H3,(H,17,20)
• InChIKey: SISVWVRKVKLMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669708-94-5
• MDL Number: MFCD04057588
• PubChem SID: 160991349
• PubChem CID: 3758469

CALCULATED PROPERTIES

• Acid pKa: 7.7180977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7908902
• LogD (pH = 7.4): 3.6307082
• Log P: 3.7934299
• Molar Refractivity: 85.3104 cm^3
• Polarizability: 32.169033 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