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

C21H20Cl2N4O3 — CID 46004205

IUPACN-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-3-13(2)24-19(28)18-20(29)26(12-14-5-4-6-16(23)11-14)21(30)27(25-18)17-9-7-15(22)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,24,28)
InChIKeyNYNNKFBFYUKYCH-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.28
Rot. Bonds6

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

N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004205) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004205
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC NameN-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-3-13(2)24-19(28)18-20(29)26(12-14-5-4-6-16(23)11-14)21(30)27(25-18)17-9-7-15(22)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,24,28)
InChIKeyNYNNKFBFYUKYCH-UHFFFAOYSA-N
XLogP3.28
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946
4-benzyl-N-butan-2-yl-2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004010
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 46005482
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159536
N-[(2S)-butan-2-yl]-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159346
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158885

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004205) is N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O.
What is the InChIKey of N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is NYNNKFBFYUKYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-3-13(2)24-19(28)18-20(29)26(12-14-5-4-6-16(23)11-14)21(30)27(25-18)17-9-7-15(22)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,24,28).
What are the key properties of N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 447.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).