N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide

C23H24F3N5O2 — CID 135304871

About N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide

N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide (PubChem CID 135304871) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide
• PubChem CID: 135304871
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide
• SMILES: C=CCOc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(-c2nncn2CCCCC)n1
• InChI: InChI=1S/C23H24F3N5O2/c1-3-5-6-12-31-15-27-30-21(31)18-8-7-9-20(28-18)29-22(32)17-11-10-16(23(24,25)26)14-19(17)33-13-4-2/h4,7-11,14-15H,2-3,5-6,12-13H2,1H3,(H,28,29,32)
• InChIKey: UMDRGOBVJNYVSA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide (CID 135304871) is N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide is C=CCOc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(-c2nncn2CCCCC)n1.

What is the InChIKey of N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide?

The InChIKey is UMDRGOBVJNYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-3-5-6-12-31-15-27-30-21(31)18-8-7-9-20(28-18)29-22(32)17-11-10-16(23(24,25)26)14-19(17)33-13-4-2/h4,7-11,14-15H,2-3,5-6,12-13H2,1H3,(H,28,29,32).

What are the key properties of N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide?

N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide has a molecular weight of 459.47 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-pentyl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-prop-2-enoxy-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135304871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).