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

C29H22ClF3N6O2 — CID 25026887

About 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 25026887) has the molecular formula C29H22ClF3N6O2 and a molecular weight of 578.98 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• PubChem CID: 25026887
• Molecular Formula: C29H22ClF3N6O2
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.14
• IUPAC Name: 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• SMILES: COCCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12
• InChI: InChI=1S/C29H22ClF3N6O2/c1-17-21(9-12-23(35-17)29(31,32)33)16-38-28(40)26(20-5-3-18(15-34)4-6-20)25(19-7-10-22(30)11-8-19)27-37-36-24(39(27)38)13-14-41-2/h3-12H,13-14,16H2,1-2H3
• InChIKey: UZENCNRMAQIUSO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 98.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 25026887) is 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is COCCc1nnc2c(-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-(2-methoxyethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

The InChIKey is UZENCNRMAQIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N6O2/c1-17-21(9-12-23(35-17)29(31,32)33)16-38-28(40)26(20-5-3-18(15-34)4-6-20)25(19-7-10-22(30)11-8-19)27-37-36-24(39(27)38)13-14-41-2/h3-12H,13-14,16H2,1-2H3.

What are the key properties of 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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-(2-methoxyethyl)-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 578.98 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chlorophenyl)-3-(2-methoxyethyl)-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 25026887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).