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

• ChemBase ID: 230360
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C17H17N3OS/c1-3-21-15-9-7-14(8-10-15)20-16(18-19-17(20)22)13-6-4-5-12(2)11-13/h4-11H,3H2,1-2H3,(H,19,22)
• InChIKey: MHXIJOYMFKMBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653076
• PubChem SID: 164286270
• PubChem CID: 1265085

CALCULATED PROPERTIES

• Acid pKa: 8.044751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.688661
• LogD (pH = 7.4): 3.6039526
• Log P: 3.6899
• Molar Refractivity: 113.0603 cm^3
• Polarizability: 36.020264 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.734

Product Information

• Purity: 95%