4-ethyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239649
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: n1(c(n[nH]c1=S)c1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=S)n1CC
• InChI: InChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20)
• InChIKey: GSWUODWZESJTSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01465897
• PubChem SID: 164295559
• PubChem CID: 661205

CALCULATED PROPERTIES

• Acid pKa: 7.7405233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2893546
• LogD (pH = 7.4): 2.1429906
• Log P: 2.2916558
• Molar Refractivity: 80.8619 cm^3
• Polarizability: 30.96033 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%