[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane

C23H23Cl2F2N4P — CID 143380078

About [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane

[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane (PubChem CID 143380078) has the molecular formula C23H23Cl2F2N4P and a molecular weight of 495.34 g/mol. Its IUPAC name is [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane.

Molecular Properties

• Compound Name: [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane
• PubChem CID: 143380078
• Molecular Formula: C23H23Cl2F2N4P
• Molecular Weight: 495.34 g/mol
• Exact Mass: 494.10
• IUPAC Name: [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane
• SMILES: CC.CC(Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)C(F)(F)P
• InChI: InChI=1S/C21H17Cl2F2N4P.C2H6/c1-12(21(24,25)30)10-18-26-27-19-11-16(13-6-8-14(22)9-7-13)20(28-29(18)19)15-4-2-3-5-17(15)23;1-2/h2-9,11-12H,10,30H2,1H3;1-2H3
• InChIKey: OOLRXKRDZBIHHY-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.34
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane?

The IUPAC name of [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane (CID 143380078) is [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane.

What is the SMILES notation for [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane?

The canonical SMILES for [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane is CC.CC(Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12)C(F)(F)P.

What is the InChIKey of [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane?

The InChIKey is OOLRXKRDZBIHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N4P.C2H6/c1-12(21(24,25)30)10-18-26-27-19-11-16(13-6-8-14(22)9-7-13)20(28-29(18)19)15-4-2-3-5-17(15)23;1-2/h2-9,11-12H,10,30H2,1H3;1-2H3.

What are the key properties of [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane?

[3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane has a molecular weight of 495.34 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(2-chlorophenyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,1-difluoro-2-methylpropyl]phosphane;ethane is sourced from PubChem (CID 143380078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).