4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230401
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H21N3O4S/c1-5-26-14-8-6-13(7-9-14)22-18(20-21-19(22)27)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,21,27)
• InChIKey: SFZQBCHHAKAFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Ethoxy-phenyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03655041
• PubChem SID: 164286311
• PubChem CID: 2196284

CALCULATED PROPERTIES

• Acid pKa: 7.69088
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4618554
• LogD (pH = 7.4): 2.2912946
• Log P: 2.4646
• Molar Refractivity: 127.4087 cm^3
• Polarizability: 41.781544 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.727

Product Information

• Purity: 95%