4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

C26H23FN4O3 — CID 42836189

About 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (PubChem CID 42836189) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 42836189
• Molecular Formula: C26H23FN4O3
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.18
• IUPAC Name: 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)c1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C26H23FN4O3/c1-17(2)19-11-13-22(14-12-19)31-26(34)30(16-18-7-4-3-5-8-18)25(33)23(29-31)24(32)28-21-10-6-9-20(27)15-21/h3-15,17H,16H2,1-2H3,(H,28,32)
• InChIKey: KGRPNHMHFQHXCO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (CID 42836189) is 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is CC(C)c1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3ccccc3)c2=O)cc1.

What is the InChIKey of 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is KGRPNHMHFQHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-17(2)19-11-13-22(14-12-19)31-26(34)30(16-18-7-4-3-5-8-18)25(33)23(29-31)24(32)28-21-10-6-9-20(27)15-21/h3-15,17H,16H2,1-2H3,(H,28,32).

What are the key properties of 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?

4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).