4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one

C22H15ClF3N5O2 — CID 121372533

IUPAC4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C(F)(F)F)nnc(Nc2ccc(Oc3ccccn3)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClF3N5O2/c23-15-6-4-14(5-7-15)13-31-20(32)19(22(24,25)26)29-30-21(31)28-16-8-10-17(11-9-16)33-18-3-1-2-12-27-18/h1-12H,13H2,(H,28,30)
InChIKeyDILATVGWUMGMOL-UHFFFAOYSA-N
MW473.84 g/mol
LogP5.29
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one

4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one (PubChem CID 121372533) has the molecular formula C22H15ClF3N5O2 and a molecular weight of 473.84 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
PubChem CID121372533
Molecular FormulaC22H15ClF3N5O2
Molecular Weight473.84 g/mol
Exact Mass473.09
IUPAC Name4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C(F)(F)F)nnc(Nc2ccc(Oc3ccccn3)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClF3N5O2/c23-15-6-4-14(5-7-15)13-31-20(32)19(22(24,25)26)29-30-21(31)28-16-8-10-17(11-9-16)33-18-3-1-2-12-27-18/h1-12H,13H2,(H,28,30)
InChIKeyDILATVGWUMGMOL-UHFFFAOYSA-N
XLogP5.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
CID 121372575
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 121372586
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389910
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513
3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 145412432
3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389925
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230025
cis-(1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230023
3-methyl-1-[(4-methylphenyl)methyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 130320492
(3S)-4-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]-3-methylsulfanylbutanoic acid
CID 175937063
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one (CID 121372533) is 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one is O=c1c(C(F)(F)F)nnc(Nc2ccc(Oc3ccccn3)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The InChIKey is DILATVGWUMGMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2/c23-15-6-4-14(5-7-15)13-31-20(32)19(22(24,25)26)29-30-21(31)28-16-8-10-17(11-9-16)33-18-3-1-2-12-27-18/h1-12H,13H2,(H,28,30).
What are the key properties of 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one?
4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one has a molecular weight of 473.84 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 121372533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).