5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide

C25H19F3N6O3 — CID 150450846

About 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide

5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide (PubChem CID 150450846) has the molecular formula C25H19F3N6O3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 150450846
• Molecular Formula: C25H19F3N6O3
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.15
• IUPAC Name: 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide
• SMILES: CCC1C(=O)C(n2c(C(N)=O)nnc2-c2ccc(C#N)cc2)=C(C)N(c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C25H19F3N6O3/c1-3-18-20(35)19(13(2)33(24(18)37)17-6-4-5-16(11-17)25(26,27)28)34-22(31-32-23(34)21(30)36)15-9-7-14(12-29)8-10-15/h4-11,18H,3H2,1-2H3,(H2,30,36)
• InChIKey: HNTMXXYCXRNJTM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 134.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide (CID 150450846) is 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide is CCC1C(=O)C(n2c(C(N)=O)nnc2-c2ccc(C#N)cc2)=C(C)N(c2cccc(C(F)(F)F)c2)C1=O.

What is the InChIKey of 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is HNTMXXYCXRNJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3/c1-3-18-20(35)19(13(2)33(24(18)37)17-6-4-5-16(11-17)25(26,27)28)34-22(31-32-23(34)21(30)36)15-9-7-14(12-29)8-10-15/h4-11,18H,3H2,1-2H3,(H2,30,36).

What are the key properties of 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide?

5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 508.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyanophenyl)-4-[5-ethyl-2-methyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 150450846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).