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

• ChemBase ID: 243905
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C17H17N3OS/c1-3-21-15-10-8-14(9-11-15)20-16(18-19-17(20)22)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H,19,22)
• InChIKey: WKMDAMDVSNNYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368752
• PubChem SID: 164299815
• PubChem CID: 2446567

CALCULATED PROPERTIES

• Acid pKa: 8.040386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.688646
• LogD (pH = 7.4): 3.6031709
• Log P: 3.6899
• Molar Refractivity: 113.0603 cm^3
• Polarizability: 36.01919 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%