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

C21H22ClN5O3 — CID 42836108

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

4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836108) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 42836108
• Molecular Formula: C21H22ClN5O3
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.14
• IUPAC Name: 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: CN(C)CCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C21H22ClN5O3/c1-25(2)12-11-23-19(28)18-20(29)26(14-15-7-4-3-5-8-15)21(30)27(24-18)17-10-6-9-16(22)13-17/h3-10,13H,11-12,14H2,1-2H3,(H,23,28)
• InChIKey: CBUKHGRCPYFLQX-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836108) is 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CN(C)CCNC(=O)c1nn(-c2cccc(Cl)c2)c(=O)n(Cc2ccccc2)c1=O.

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

The InChIKey is CBUKHGRCPYFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-25(2)12-11-23-19(28)18-20(29)26(14-15-7-4-3-5-8-15)21(30)27(24-18)17-10-6-9-16(22)13-17/h3-10,13H,11-12,14H2,1-2H3,(H,23,28).

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

4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).