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

C28H20ClF3N6O2 — CID 25026885

About 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (PubChem CID 25026885) has the molecular formula C28H20ClF3N6O2 and a molecular weight of 564.96 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• PubChem CID: 25026885
• Molecular Formula: C28H20ClF3N6O2
• Molecular Weight: 564.96 g/mol
• Exact Mass: 564.13
• IUPAC Name: 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile
• SMILES: COCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)cc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n12
• InChI: InChI=1S/C28H20ClF3N6O2/c1-16-20(9-12-22(34-16)28(30,31)32)14-37-27(39)25(19-5-3-17(13-33)4-6-19)24(18-7-10-21(29)11-8-18)26-36-35-23(15-40-2)38(26)37/h3-12H,14-15H2,1-2H3
• InChIKey: YATVYWZOYFMJFF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile (CID 25026885) is 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile is COCc1nnc2c(-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-(methoxymethyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzonitrile?

The InChIKey is YATVYWZOYFMJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N6O2/c1-16-20(9-12-22(34-16)28(30,31)32)14-37-27(39)25(19-5-3-17(13-33)4-6-19)24(18-7-10-21(29)11-8-18)26-36-35-23(15-40-2)38(26)37/h3-12H,14-15H2,1-2H3.

What are the key properties of 4-[8-(4-chlorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-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 564.96 g/mol, XLogP of 5.67, 6 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-(methoxymethyl)-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 25026885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).