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

C26H25N5O3 — CID 46005493

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

4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005493) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005493
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.20
• IUPAC Name: 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• SMILES: CC(C)c1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C26H25N5O3/c1-18(2)21-10-12-22(13-11-21)31-26(34)30(17-19-7-4-3-5-8-19)25(33)23(29-31)24(32)28-16-20-9-6-14-27-15-20/h3-15,18H,16-17H2,1-2H3,(H,28,32)
• InChIKey: HELHMBMDCUMQMJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46005493) is 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is CC(C)c1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccccc3)c2=O)cc1.

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

The InChIKey is HELHMBMDCUMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-18(2)21-10-12-22(13-11-21)31-26(34)30(17-19-7-4-3-5-8-19)25(33)23(29-31)24(32)28-16-20-9-6-14-27-15-20/h3-15,18H,16-17H2,1-2H3,(H,28,32).

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

4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).