4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

C28H20ClF3N6O — CID 11990169

About 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile

4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 11990169) has the molecular formula C28H20ClF3N6O and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• PubChem CID: 11990169
• Molecular Formula: C28H20ClF3N6O
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.13
• IUPAC Name: 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• SMILES: CCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12
• InChI: InChI=1S/C28H20ClF3N6O/c1-3-23-35-36-26-24(18-8-11-21(29)12-9-18)25(19-6-4-17(14-33)5-7-19)27(39)37(38(23)26)15-20-10-13-22(28(30,31)32)34-16(20)2/h4-13H,3,15H2,1-2H3
• InChIKey: ZXGAPRRFNGTWKP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 88.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

The IUPAC name of 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 11990169) is 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile.

What is the SMILES notation for 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

The canonical SMILES for 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is CCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12.

What is the InChIKey of 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

The InChIKey is ZXGAPRRFNGTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O/c1-3-23-35-36-26-24(18-8-11-21(29)12-9-18)25(19-6-4-17(14-33)5-7-19)27(39)37(38(23)26)15-20-10-13-22(28(30,31)32)34-16(20)2/h4-13H,3,15H2,1-2H3.

What are the key properties of 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile has a molecular weight of 548.96 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chlorophenyl)-3-ethyl-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is sourced from PubChem (CID 11990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).