3-ethoxy-4,5-diphenyl-4H-1,2,4-triazole

• ChemBase ID: 257155
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(c(nnc1OCC)c1ccccc1)c1ccccc1
• Canonical SMILES: CCOc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N3O/c1-2-20-16-18-17-15(13-9-5-3-6-10-13)19(16)14-11-7-4-8-12-14/h3-12H,2H2,1H3
• InChIKey: YNZJSUMPUBXYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4,5-diphenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-ethoxy-4,5-diphenyl-1,2,4-triazole
• Synonyms: 3-ethoxy-4,5-diphenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11099594
• PubChem SID: 164313065
• PubChem CID: 39869841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1363797
• LogD (pH = 7.4): 3.1363997
• Log P: 3.1364
• Molar Refractivity: 100.0093 cm^3
• Polarizability: 31.208246 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%