4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide

C24H15Cl2F3N6O2 — CID 2722151

About 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide

4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide (PubChem CID 2722151) has the molecular formula C24H15Cl2F3N6O2 and a molecular weight of 547.32 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide
• PubChem CID: 2722151
• Molecular Formula: C24H15Cl2F3N6O2
• Molecular Weight: 547.32 g/mol
• Exact Mass: 546.06
• IUPAC Name: 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide
• SMILES: [H]/N=c1\c(NC(=O)c2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)nn1C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H15Cl2F3N6O2/c25-16-8-4-13(5-9-16)21(36)32-20-19(30)35(22(37)14-6-10-17(26)11-7-14)34-23(33-20)31-18-3-1-2-15(12-18)24(27,28)29/h1-12,30H,(H2,31,32,33,34,36)/b30-19+
• InChIKey: CHLDPAADZOOHLX-NDZAJKAJSA-N
• XLogP: 5.77
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.32
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide (CID 2722151) is 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide is [H]/N=c1\c(NC(=O)c2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)nn1C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide?

The InChIKey is CHLDPAADZOOHLX-NDZAJKAJSA-N. The full InChI is InChI=1S/C24H15Cl2F3N6O2/c25-16-8-4-13(5-9-16)21(36)32-20-19(30)35(22(37)14-6-10-17(26)11-7-14)34-23(33-20)31-18-3-1-2-15(12-18)24(27,28)29/h1-12,30H,(H2,31,32,33,34,36)/b30-19+.

What are the key properties of 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide?

4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide has a molecular weight of 547.32 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide is sourced from PubChem (CID 2722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).