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

C13H9F3N6O — CID 51074614

IUPAC4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)12-20-19-10-6-5-9(21-22(10)12)18-8-3-1-7(2-4-8)11(17)23/h1-6H,(H2,17,23)(H,18,21)
InChIKeyJQGTVEQCWUCSAJ-UHFFFAOYSA-N
MW322.25 g/mol
LogP1.99
Rot. Bonds3

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

4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide (PubChem CID 51074614) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide
PubChem CID51074614
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)12-20-19-10-6-5-9(21-22(10)12)18-8-3-1-7(2-4-8)11(17)23/h1-6H,(H2,17,23)(H,18,21)
InChIKeyJQGTVEQCWUCSAJ-UHFFFAOYSA-N
XLogP1.99
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide?
The IUPAC name of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide (CID 51074614) is 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide?
The canonical SMILES for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide is NC(=O)c1ccc(Nc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide?
The InChIKey is JQGTVEQCWUCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)12-20-19-10-6-5-9(21-22(10)12)18-8-3-1-7(2-4-8)11(17)23/h1-6H,(H2,17,23)(H,18,21).
What are the key properties of 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide?
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide has a molecular weight of 322.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide is sourced from PubChem (CID 51074614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).