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

C21H21ClN4O3 — CID 46004691

IUPAC4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCNC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-4-23-19(27)18-20(28)25(12-15-7-5-6-8-17(15)22)21(29)26(24-18)16-10-9-13(2)14(3)11-16/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyRKTOWIGNHJJFGZ-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.46
Rot. Bonds5

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

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004691) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004691
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCNC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-4-23-19(27)18-20(28)25(12-15-7-5-6-8-17(15)22)21(29)26(24-18)16-10-9-13(2)14(3)11-16/h5-11H,4,12H2,1-3H3,(H,23,27)
InChIKeyRKTOWIGNHJJFGZ-UHFFFAOYSA-N
XLogP2.46
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46004695
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
2-(3-chloro-4-methylphenyl)-4-[(2-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003745
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835893
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836295
N-ethyl-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005082
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004913
N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159346
2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 42835657
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003740
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
2-(3-chloro-4-methylphenyl)-N-ethyl-4-[(2-fluorophenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836403

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004691) is 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCNC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is RKTOWIGNHJJFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-4-23-19(27)18-20(28)25(12-15-7-5-6-8-17(15)22)21(29)26(24-18)16-10-9-13(2)14(3)11-16/h5-11H,4,12H2,1-3H3,(H,23,27).
What are the key properties of 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).