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

C22H14ClF3N6O4 — CID 121372575

IUPAC6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(Nc3nnc(C(F)(F)F)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C22H14ClF3N6O4/c23-13-3-1-12(2-4-13)11-32-19(33)18(22(24,25)26)30-31-21(32)27-14-5-7-15(8-6-14)36-17-10-9-16(20(34)35)28-29-17/h1-10H,11H2,(H,27,31)(H,34,35)
InChIKeyVAGGFJBGCIMXME-UHFFFAOYSA-N
MW518.84 g/mol
LogP4.38
Rot. Bonds7

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

6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid (PubChem CID 121372575) has the molecular formula C22H14ClF3N6O4 and a molecular weight of 518.84 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-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
PubChem CID121372575
Molecular FormulaC22H14ClF3N6O4
Molecular Weight518.84 g/mol
Exact Mass518.07
IUPAC Name6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(Oc2ccc(Nc3nnc(C(F)(F)F)c(=O)n3Cc3ccc(Cl)cc3)cc2)nn1
InChIInChI=1S/C22H14ClF3N6O4/c23-13-3-1-12(2-4-13)11-32-19(33)18(22(24,25)26)30-31-21(32)27-14-5-7-15(8-6-14)36-17-10-9-16(20(34)35)28-29-17/h1-10H,11H2,(H,27,31)(H,34,35)
InChIKeyVAGGFJBGCIMXME-UHFFFAOYSA-N
XLogP4.38
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.84
LogP ≤ 54.38
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-carboxamide
CID 121372586
4-[(4-chlorophenyl)methyl]-3-(4-pyridin-2-yloxyanilino)-6-(trifluoromethyl)-1,2,4-triazin-5-one
CID 121372533
6-(4-chlorophenoxy)pyridazine-3-carboxylic acid
CID 60791476
3-[4-[(4-chlorophenyl)methyl]-5-oxo-3-(4-pyridin-2-yloxyanilino)-1,2,4-triazin-6-yl]propanoic acid
CID 121372552
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
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
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
CID 118945626
3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295541
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
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
3-[3-[(4-chlorophenyl)methyl]-4-[4-[[5-(difluoromethoxy)-2-pyridinyl]oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295398

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-carboxylic acid?
The IUPAC name of 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid (CID 121372575) is 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is VAGGFJBGCIMXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O4/c23-13-3-1-12(2-4-13)11-32-19(33)18(22(24,25)26)30-31-21(32)27-14-5-7-15(8-6-14)36-17-10-9-16(20(34)35)28-29-17/h1-10H,11H2,(H,27,31)(H,34,35).
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-carboxylic acid?
6-[4-[[4-[(4-chlorophenyl)methyl]-5-oxo-6-(trifluoromethyl)-1,2,4-triazin-3-yl]amino]phenoxy]pyridazine-3-carboxylic acid has a molecular weight of 518.84 g/mol, XLogP of 4.38, 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-carboxylic acid is sourced from PubChem (CID 121372575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).