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

• ChemBase ID: 28023
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nnc1S)C(Oc1cc(c(cc1)C)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-7-6-9(2)10(3)8-12/h6-8,11H,5H2,1-4H3,(H,16,19)
• InChIKey: NKIRMRVLGUIHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588673-85-2
• MDL Number: MFCD03943509
• PubChem SID: 160991330
• PubChem CID: 3749631

CALCULATED PROPERTIES

• Acid pKa: 7.7758875
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.485613
• LogD (pH = 7.4): 3.3420928
• Log P: 3.4878407
• Molar Refractivity: 81.3365 cm^3
• Polarizability: 30.411718 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