N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide

C24H24F6N6OSi — CID 162496327

About N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide

N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide (PubChem CID 162496327) has the molecular formula C24H24F6N6OSi and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide
• PubChem CID: 162496327
• Molecular Formula: C24H24F6N6OSi
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide
• SMILES: CC(c1ncnn1-c1ccc(C#N)cn1)N(CC[Si](C)(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H24F6N6OSi/c1-15(21-33-14-34-36(21)20-6-5-16(12-31)13-32-20)35(7-8-38(2,3)4)22(37)17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h5-6,9-11,13-15H,7-8H2,1-4H3
• InChIKey: SEJJMVPQBBPLLV-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide?

The IUPAC name of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide (CID 162496327) is N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide.

What is the SMILES notation for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide?

The canonical SMILES for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide is CC(c1ncnn1-c1ccc(C#N)cn1)N(CC[Si](C)(C)C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide?

The InChIKey is SEJJMVPQBBPLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N6OSi/c1-15(21-33-14-34-36(21)20-6-5-16(12-31)13-32-20)35(7-8-38(2,3)4)22(37)17-9-18(23(25,26)27)11-19(10-17)24(28,29)30/h5-6,9-11,13-15H,7-8H2,1-4H3.

What are the key properties of N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide?

N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide has a molecular weight of 554.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide is sourced from PubChem (CID 162496327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).