4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C23H19ClN4O4 — CID 42836364

About 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836364) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 42836364
• Molecular Formula: C23H19ClN4O4
• Molecular Weight: 450.88 g/mol
• Exact Mass: 450.11
• IUPAC Name: 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccc(-n2nc(C(=O)NCc3ccco3)c(=O)n(Cc3ccccc3)c2=O)cc1Cl
• InChI: InChI=1S/C23H19ClN4O4/c1-15-9-10-17(12-19(15)24)28-23(31)27(14-16-6-3-2-4-7-16)22(30)20(26-28)21(29)25-13-18-8-5-11-32-18/h2-12H,13-14H2,1H3,(H,25,29)
• InChIKey: JRPNATQXEWBEFG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.88
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836364) is 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3ccco3)c(=O)n(Cc3ccccc3)c2=O)cc1Cl.

What is the InChIKey of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The InChIKey is JRPNATQXEWBEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-15-9-10-17(12-19(15)24)28-23(31)27(14-16-6-3-2-4-7-16)22(30)20(26-28)21(29)25-13-18-8-5-11-32-18/h2-12H,13-14H2,1H3,(H,25,29).

What are the key properties of 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?

4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 450.88 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).