ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 96088
• Molecular Formular: C13H8ClF6N3O2
• Molecular Mass: 387.6649392
• Monoisotopic Mass: 387.02092351
• SMILES: n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(c(C(=O)OCC)nn1)Cl
• Canonical SMILES: CCOC(=O)c1nnn(c1Cl)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8ClF6N3O2/c1-2-25-11(24)9-10(14)23(22-21-9)8-4-6(12(15,16)17)3-7(5-8)13(18,19)20/h3-5H,2H2,1H3
• InChIKey: VCMGBRBCLJJVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,3-triazole-4-carboxylate
• Synonyms: ethyl 5-chloro-1-[3,5-di(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD00831553
• PubChem SID: 162082737
• PubChem CID: 2780946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.299076
• LogD (pH = 7.4): 4.299076
• Log P: 4.299076
• Molar Refractivity: 75.9319 cm^3
• Polarizability: 27.660648 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true