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

C22H23ClN4O3 — CID 46005276

IUPAC2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H23ClN4O3/c1-14(2)12-24-20(28)19-21(29)26(13-16-9-7-15(3)8-10-16)22(30)27(25-19)18-6-4-5-17(23)11-18/h4-11,14H,12-13H2,1-3H3,(H,24,28)
InChIKeyAQYXUMBRUVDSEW-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.79
Rot. Bonds6

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

2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005276) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005276
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H23ClN4O3/c1-14(2)12-24-20(28)19-21(29)26(13-16-9-7-15(3)8-10-16)22(30)27(25-19)18-6-4-5-17(23)11-18/h4-11,14H,12-13H2,1-3H3,(H,24,28)
InChIKeyAQYXUMBRUVDSEW-UHFFFAOYSA-N
XLogP2.79
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835780
2-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005307
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005631
2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836108
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
2-(3,4-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 46004579
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835918
4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836332
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005276) is 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)NCC(C)C)nn(-c3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is AQYXUMBRUVDSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-14(2)12-24-20(28)19-21(29)26(13-16-9-7-15(3)8-10-16)22(30)27(25-19)18-6-4-5-17(23)11-18/h4-11,14H,12-13H2,1-3H3,(H,24,28).
What are the key properties of 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).