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

• ChemBase ID: 230422
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCn2c(S)nnc2c2ccc(cc2)OC)ccc1OCC
• InChI: InChI=1S/C21H25N3O3S/c1-4-26-18-11-6-15(14-19(18)27-5-2)12-13-24-20(22-23-21(24)28)16-7-9-17(25-3)10-8-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,28)
• InChIKey: DPOFTCMWGCQHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-diethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[2-(3,4-diethoxyphenyl)ethyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-[2-(3,4-Diethoxy-phenyl)-ethyl]-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03658040
• PubChem SID: 164286332
• PubChem CID: 2339339

CALCULATED PROPERTIES

• Acid pKa: 7.6615834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1710186
• LogD (pH = 7.4): 3.9931428
• Log P: 4.173964
• Molar Refractivity: 124.9648 cm^3
• Polarizability: 43.950794 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.711

Product Information

• Purity: 95%