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

• ChemBase ID: 239640
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OCC)c1c(C)cccc1
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccccc1C
• InChI: InChI=1S/C17H17N3OS/c1-3-21-14-10-8-13(9-11-14)20-16(18-19-17(20)22)15-7-5-4-6-12(15)2/h4-11H,3H2,1-2H3,(H,19,22)
• InChIKey: SBSZGHWCVJRPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-(2-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-ethoxyphenyl)-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364186
• PubChem SID: 164295550
• PubChem CID: 16637027

CALCULATED PROPERTIES

• Acid pKa: 8.045449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6886623
• LogD (pH = 7.4): 3.604077
• Log P: 3.6899
• Molar Refractivity: 113.0603 cm^3
• Polarizability: 36.020294 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.784

Product Information

• Purity: 95%