ethyl 5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 85883
• Molecular Formular: C11H9Cl2N3O2
• Molecular Mass: 286.11406
• Monoisotopic Mass: 285.0071819
• SMILES: n1(c2ccc(cc2)Cl)c(c(nn1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nnn(c1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9Cl2N3O2/c1-2-18-11(17)9-10(13)16(15-14-9)8-5-3-7(12)4-6-8/h3-6H,2H2,1H3
• InChIKey: KKPWEXBXZHTZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1-(4-chlorophenyl)-1,2,3-triazole-4-carboxylate
• Synonyms: ethyl 5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD00176875
• PubChem SID: 162072999
• PubChem CID: 2796718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1474237
• LogD (pH = 7.4): 3.1474237
• Log P: 3.1474237
• Molar Refractivity: 68.7893 cm^3
• Polarizability: 26.703981 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true