4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

C27H26N4O3 — CID 46006032

About 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide

4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46006032) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46006032
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
• SMILES: Cc1cc(C)cc(-n2nc(C(=O)NC(C)c3ccccc3)c(=O)n(Cc3ccccc3)c2=O)c1
• InChI: InChI=1S/C27H26N4O3/c1-18-14-19(2)16-23(15-18)31-27(34)30(17-21-10-6-4-7-11-21)26(33)24(29-31)25(32)28-20(3)22-12-8-5-9-13-22/h4-16,20H,17H2,1-3H3,(H,28,32)
• InChIKey: BBSSSESYNICBRZ-UHFFFAOYSA-N
• XLogP: 3.55
• 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	454.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide (CID 46006032) is 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is Cc1cc(C)cc(-n2nc(C(=O)NC(C)c3ccccc3)c(=O)n(Cc3ccccc3)c2=O)c1.

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

The InChIKey is BBSSSESYNICBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-14-19(2)16-23(15-18)31-27(34)30(17-21-10-6-4-7-11-21)26(33)24(29-31)25(32)28-20(3)22-12-8-5-9-13-22/h4-16,20H,17H2,1-3H3,(H,28,32).

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

4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).