6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C21H23F3N8O — CID 46892182

About 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46892182) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 46892182
• Molecular Formula: C21H23F3N8O
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.19
• IUPAC Name: 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: FC(F)(F)c1nnc2n1N=C(N1CCN(c3ccc(OCCn4ccnc4)cc3)CC1)CC2
• InChI: InChI=1S/C21H23F3N8O/c22-21(23,24)20-27-26-18-5-6-19(28-32(18)20)31-11-9-30(10-12-31)16-1-3-17(4-2-16)33-14-13-29-8-7-25-15-29/h1-4,7-8,15H,5-6,9-14H2
• InChIKey: WWDOLKWITGQWQI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 76.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46892182) is 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2n1N=C(N1CCN(c3ccc(OCCn4ccnc4)cc3)CC1)CC2.

What is the InChIKey of 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is WWDOLKWITGQWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O/c22-21(23,24)20-27-26-18-5-6-19(28-32(18)20)31-11-9-30(10-12-31)16-1-3-17(4-2-16)33-14-13-29-8-7-25-15-29/h1-4,7-8,15H,5-6,9-14H2.

What are the key properties of 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 460.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-imidazol-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46892182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).