2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C26H21Cl2F3N4O3 — CID 42665165

About 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42665165) has the molecular formula C26H21Cl2F3N4O3 and a molecular weight of 565.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 42665165
• Molecular Formula: C26H21Cl2F3N4O3
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.09
• IUPAC Name: 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1
• InChI: InChI=1S/C26H21Cl2F3N4O3/c1-2-37-12-13-38-25-33-23(16-4-3-5-17(14-16)26(29,30)31)35(34-25)20-9-7-19(8-10-20)32-24(36)21-11-6-18(27)15-22(21)28/h3-11,14-15H,2,12-13H2,1H3,(H,32,36)
• InChIKey: OGLNVODTTPUCSA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42665165) is 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is CCOCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1.

What is the InChIKey of 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is OGLNVODTTPUCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O3/c1-2-37-12-13-38-25-33-23(16-4-3-5-17(14-16)26(29,30)31)35(34-25)20-9-7-19(8-10-20)32-24(36)21-11-6-18(27)15-22(21)28/h3-11,14-15H,2,12-13H2,1H3,(H,32,36).

What are the key properties of 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide?

2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 565.38 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[3-(2-ethoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42665165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).