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

C17H18ClF3N6 — CID 46893587

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

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46893587) has the molecular formula C17H18ClF3N6 and a molecular weight of 398.82 g/mol. Its IUPAC name is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 46893587
• Molecular Formula: C17H18ClF3N6
• Molecular Weight: 398.82 g/mol
• Exact Mass: 398.12
• IUPAC Name: 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: FC(F)(F)c1nnc2n1N=C(N1CCN(Cc3cccc(Cl)c3)CC1)CC2
• InChI: InChI=1S/C17H18ClF3N6/c18-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)15-5-4-14-22-23-16(17(19,20)21)27(14)24-15/h1-3,10H,4-9,11H2
• InChIKey: WISWWHNBAYQVEY-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 49.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.82
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46893587) is 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

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

The canonical SMILES for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2n1N=C(N1CCN(Cc3cccc(Cl)c3)CC1)CC2.

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

The InChIKey is WISWWHNBAYQVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6/c18-13-3-1-2-12(10-13)11-25-6-8-26(9-7-25)15-5-4-14-22-23-16(17(19,20)21)27(14)24-15/h1-3,10H,4-9,11H2.

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

6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 398.82 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46893587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).