2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

C23H21F3N4O4 — CID 46005136

IUPAC2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1cccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H21F3N4O4/c1-15-4-2-7-18(12-15)30-22(33)29(14-16-5-3-6-17(13-16)23(24,25)26)21(32)19(27-30)20(31)28-8-10-34-11-9-28/h2-7,12-13H,8-11,14H2,1H3
InChIKeyWXLKNKZEXMJIRE-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.24
Rot. Bonds4

About 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 46005136) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID46005136
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1cccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H21F3N4O4/c1-15-4-2-7-18(12-15)30-22(33)29(14-16-5-3-6-17(13-16)23(24,25)26)21(32)19(27-30)20(31)28-8-10-34-11-9-28/h2-7,12-13H,8-11,14H2,1H3
InChIKeyWXLKNKZEXMJIRE-UHFFFAOYSA-N
XLogP2.24
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012
2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 42836208
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004409
4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 46005216
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836241
N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004901
4-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46149799

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 46005136) is 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is Cc1cccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is WXLKNKZEXMJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-15-4-2-7-18(12-15)30-22(33)29(14-16-5-3-6-17(13-16)23(24,25)26)21(32)19(27-30)20(31)28-8-10-34-11-9-28/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 474.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46005136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).