6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide

C22H15ClF3N7O3 — CID 121372586

IUPAC6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(Nc3nnc(C(F)(F)F)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C22H15ClF3N7O3/c23-13-3-1-12(2-4-13)11-33-20(35)18(22(24,25)26)31-32-21(33)28-14-5-7-15(8-6-14)36-17-10-9-16(19(27)34)29-30-17/h1-10H,11H2,(H2,27,34)(H,28,32)
InChIKeyOCVLDZDRYGTIIS-UHFFFAOYSA-N
MW517.86 g/mol
LogP3.78
Rot. Bonds7

About 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide

6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide (PubChem CID 121372586) has the molecular formula C22H15ClF3N7O3 and a molecular weight of 517.86 g/mol. Its IUPAC name is 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
PubChem CID121372586
Molecular FormulaC22H15ClF3N7O3
Molecular Weight517.86 g/mol
Exact Mass517.09
IUPAC Name6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(Nc3nnc(C(F)(F)F)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C22H15ClF3N7O3/c23-13-3-1-12(2-4-13)11-33-20(35)18(22(24,25)26)31-32-21(33)28-14-5-7-15(8-6-14)36-17-10-9-16(19(27)34)29-30-17/h1-10H,11H2,(H2,27,34)(H,28,32)
InChIKeyOCVLDZDRYGTIIS-UHFFFAOYSA-N
XLogP3.78
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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
4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372533
6-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-N-methylidenepyridazine-3-carboxamide
CID 163643250
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(propanoylamino)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 118685869
6-[4-[[1-[(4-chlorophenyl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxo-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridazine-3-carboxamide
CID 134823270
3-[(4-chlorophenyl)methyl]-5-[2-(1,2-oxazol-3-yl)-2-oxoethyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrimidin-4-one
CID 159495041
6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carbonitrile;6-[4-[[1-[(4-chlorophenyl)methyl]-5-nitro-6-oxopyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 161073927
5-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyrazine-2-carboxylic acid
CID 146875252
6-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-(2-oxobutyl)pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 159902244
methyl 5-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-propan-2-yl-1,2,4-triazin-3-yl]amino]phenoxy]pyridine-3-carboxylate
CID 121372569
6-(4-chlorophenoxy)pyridazine-3-carboxylic acid
CID 60791476

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide (CID 121372586) is 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide is NC(=O)c1ccc(Oc2ccc(Nc3nnc(C(F)(F)F)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1.
What is the InChIKey of 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide?
The InChIKey is OCVLDZDRYGTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O3/c23-13-3-1-12(2-4-13)11-33-20(35)18(22(24,25)26)31-32-21(33)28-14-5-7-15(8-6-14)36-17-10-9-16(19(27)34)29-30-17/h1-10H,11H2,(H2,27,34)(H,28,32).
What are the key properties of 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide?
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide has a molecular weight of 517.86 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxamide is sourced from PubChem (CID 121372586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).