ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 40458
• Molecular Formular: C12H8Cl5N3O2
• Molecular Mass: 403.47582
• Monoisotopic Mass: 400.90591491
• SMILES: c1(nc(nn1c1cc(c(cc1)Cl)Cl)C(=O)OCC)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3
• InChIKey: FIWKLHUQALDXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate
• Synonyms: Ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD04117789
• PubChem SID: 162045221
• PubChem CID: 2763501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0731344
• LogD (pH = 7.4): 5.0731344
• Log P: 5.0731344
• Molar Refractivity: 89.5935 cm^3
• Polarizability: 34.24764 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110 - 113 °C; 110-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%