3-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239648
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: n1(c(n[nH]c1=S)c1cc(c(cc1)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=S)[nH]nc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H19N3O3S/c1-4-24-14-8-6-13(7-9-14)21-17(19-20-18(21)25)12-5-10-15(22-2)16(11-12)23-3/h5-11H,4H2,1-3H3,(H,20,25)
• InChIKey: VFLGAZXSXRQNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(3,4-dimethoxyphenyl)-4-(4-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD04212876
• PubChem SID: 164295558
• PubChem CID: 1298835

CALCULATED PROPERTIES

• Acid pKa: 7.211766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.941895
• LogD (pH = 7.4): 3.5920012
• Log P: 3.9496143
• Molar Refractivity: 100.6395 cm^3
• Polarizability: 38.686348 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%