N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

C25H19F3N4O3 — CID 42836139

IUPACN,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H19F3N4O3/c26-25(27,28)19-11-13-20(14-12-19)32-24(35)31(16-18-9-5-2-6-10-18)23(34)21(30-32)22(33)29-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,29,33)
InChIKeyGGBQTFBIWDSWSG-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.39
Rot. Bonds6

About N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide

N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 42836139) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID42836139
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC NameN,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NCc1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H19F3N4O3/c26-25(27,28)19-11-13-20(14-12-19)32-24(35)31(16-18-9-5-2-6-10-18)23(34)21(30-32)22(33)29-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,29,33)
InChIKeyGGBQTFBIWDSWSG-UHFFFAOYSA-N
XLogP3.39
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005383
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004801
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46149916
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003812
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 83289741
4-[(3-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005390
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004563
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004913
N-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761

Frequently Asked Questions

What is the IUPAC name of N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 42836139) is N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is O=C(NCc1ccccc1)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccccc2)c1=O.
What is the InChIKey of N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is GGBQTFBIWDSWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c26-25(27,28)19-11-13-20(14-12-19)32-24(35)31(16-18-9-5-2-6-10-18)23(34)21(30-32)22(33)29-15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,29,33).
What are the key properties of N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).