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

C21H20Cl2N4O3 — CID 42836464

IUPAC2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-4-25(3)19(28)18-20(29)26(12-14-6-5-7-15(22)10-14)21(30)27(24-18)16-9-8-13(2)17(23)11-16/h5-11H,4,12H2,1-3H3
InChIKeyWPOBMTOCTGFPAX-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.15
Rot. Bonds5

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

2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836464) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836464
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-4-25(3)19(28)18-20(29)26(12-14-6-5-7-15(22)10-14)21(30)27(24-18)16-9-8-13(2)17(23)11-16/h5-11H,4,12H2,1-3H3
InChIKeyWPOBMTOCTGFPAX-UHFFFAOYSA-N
XLogP3.15
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-methylphenyl)-N-ethyl-4-[(2-fluorophenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836403
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
4-benzyl-2-(3,5-dimethylphenyl)-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006052
N-ethyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005858
N-ethyl-N-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835908
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-cyclohexyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004216
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835893
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006003
4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836108
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004205
2-(3-chloro-4-methylphenyl)-4-[(2-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 46003745

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836464) is 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCN(C)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is WPOBMTOCTGFPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-4-25(3)19(28)18-20(29)26(12-14-6-5-7-15(22)10-14)21(30)27(24-18)16-9-8-13(2)17(23)11-16/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 447.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).