3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid

C24H20ClN5O4 — CID 121372552

IUPAC3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H20ClN5O4/c25-17-6-4-16(5-7-17)15-30-23(33)20(12-13-22(31)32)28-29-24(30)27-18-8-10-19(11-9-18)34-21-3-1-2-14-26-21/h1-11,14H,12-13,15H2,(H,27,29)(H,31,32)
InChIKeyXBYBOWQAHPQAJJ-UHFFFAOYSA-N
MW477.91 g/mol
LogP4.29
Rot. Bonds9

About 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid

3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 121372552) has the molecular formula C24H20ClN5O4 and a molecular weight of 477.91 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
PubChem CID121372552
Molecular FormulaC24H20ClN5O4
Molecular Weight477.91 g/mol
Exact Mass477.12
IUPAC Name3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H20ClN5O4/c25-17-6-4-16(5-7-17)15-30-23(33)20(12-13-22(31)32)28-29-24(30)27-18-8-10-19(11-9-18)34-21-3-1-2-14-26-21/h1-11,14H,12-13,15H2,(H,27,29)(H,31,32)
InChIKeyXBYBOWQAHPQAJJ-UHFFFAOYSA-N
XLogP4.29
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.91
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372533
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389910
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
(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
3-[(4-chlorophenyl)methyl]-7-propyl-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 121389925
3-[(4-chlorophenyl)methyl]-7-(2-hydroxy-2-methylpropyl)-2-(4-pyridin-2-yloxyanilino)purin-6-one
CID 145412432
6-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]hexanoic acid
CID 163705256
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
CID 121372575
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
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 121372586
1-[(4-chlorophenyl)methyl]-3-[2-(hydroxymethyl)-2-methylbutyl]-6-(4-pyridin-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 121285513

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid (CID 121372552) is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is XBYBOWQAHPQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O4/c25-17-6-4-16(5-7-17)15-30-23(33)20(12-13-22(31)32)28-29-24(30)27-18-8-10-19(11-9-18)34-21-3-1-2-14-26-21/h1-11,14H,12-13,15H2,(H,27,29)(H,31,32).
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid?
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 477.91 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 121372552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).