N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C25H21ClN4O4 — CID 46005213

About N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005213) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005213
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C25H21ClN4O4/c1-34-21-12-10-20(11-13-21)30-25(33)29(16-18-8-5-9-19(26)14-18)24(32)22(28-30)23(31)27-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,27,31)
• InChIKey: MXLCLICALUIWTC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 95.22 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	476.92
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005213) is N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)NCc3ccccc3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1.

What is the InChIKey of N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is MXLCLICALUIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-34-21-12-10-20(11-13-21)30-25(33)29(16-18-8-5-9-19(26)14-18)24(32)22(28-30)23(31)27-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,27,31).

What are the key properties of N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 476.92 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).