2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H20ClF3N6O4 — CID 166847591

About 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 166847591) has the molecular formula C23H20ClF3N6O4 and a molecular weight of 536.90 g/mol. Its IUPAC name is 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 166847591
• Molecular Formula: C23H20ClF3N6O4
• Molecular Weight: 536.90 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2C(F)(F)F)n[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C23H20ClF3N6O4/c1-11(12-5-3-2-4-6-12)14-9-18(30-31-20(14)34)37-19-15(23(25,26)27)7-13(8-16(19)24)33-22(36)29-21(35)17(10-28)32-33/h7-9,11-12H,2-6H2,1H3,(H,31,34)(H,29,35,36)
• InChIKey: GXYKANKUVAJQRW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 166847591) is 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2C(F)(F)F)n[nH]c1=O)C1CCCCC1.

What is the InChIKey of 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is GXYKANKUVAJQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O4/c1-11(12-5-3-2-4-6-12)14-9-18(30-31-20(14)34)37-19-15(23(25,26)27)7-13(8-16(19)24)33-22(36)29-21(35)17(10-28)32-33/h7-9,11-12H,2-6H2,1H3,(H,31,34)(H,29,35,36).

What are the key properties of 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?

2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 536.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[[5-(1-cyclohexylethyl)-6-oxo-1H-pyridazin-3-yl]oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 166847591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).