1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione

C10H4F3N6O2+ — CID 78222752

IUPAC1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](c2ccc3nnc(C(F)(F)F)n3n2)=N1
InChIInChI=1S/C10H4F3N6O2/c11-10(12,13)9-15-14-5-1-2-6(16-19(5)9)18-8(21)4-3-7(20)17-18/h1-4H/q+1
InChIKeyCTQIPKSRHOSPPX-UHFFFAOYSA-N
MW297.18 g/mol
LogP0.86
Rot. Bonds1

About 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione

1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione (PubChem CID 78222752) has the molecular formula C10H4F3N6O2+ and a molecular weight of 297.18 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione
PubChem CID78222752
Molecular FormulaC10H4F3N6O2+
Molecular Weight297.18 g/mol
Exact Mass297.03
IUPAC Name1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione
SMILESO=C1C=CC(=O)[N+](c2ccc3nnc(C(F)(F)F)n3n2)=N1
InChIInChI=1S/C10H4F3N6O2/c11-10(12,13)9-15-14-5-1-2-6(16-19(5)9)18-8(21)4-3-7(20)17-18/h1-4H/q+1
InChIKeyCTQIPKSRHOSPPX-UHFFFAOYSA-N
XLogP0.86
TPSA92.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione?
The IUPAC name of 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione (CID 78222752) is 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione.
What is the SMILES notation for 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione?
The canonical SMILES for 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione is O=C1C=CC(=O)[N+](c2ccc3nnc(C(F)(F)F)n3n2)=N1.
What is the InChIKey of 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione?
The InChIKey is CTQIPKSRHOSPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N6O2/c11-10(12,13)9-15-14-5-1-2-6(16-19(5)9)18-8(21)4-3-7(20)17-18/h1-4H/q+1.
What are the key properties of 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione?
1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione has a molecular weight of 297.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridazin-1-ium-3,6-dione is sourced from PubChem (CID 78222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).