2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile

C13H5F4N5O — CID 133391494

IUPAC2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H5F4N5O/c14-8-2-1-3-9(7(8)6-18)23-11-5-4-10-19-20-12(13(15,16)17)22(10)21-11/h1-5H
InChIKeyKEBOJSIVEKZHFN-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.95
Rot. Bonds2

About 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile

2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile (PubChem CID 133391494) has the molecular formula C13H5F4N5O and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile
PubChem CID133391494
Molecular FormulaC13H5F4N5O
Molecular Weight323.21 g/mol
Exact Mass323.04
IUPAC Name2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C13H5F4N5O/c14-8-2-1-3-9(7(8)6-18)23-11-5-4-10-19-20-12(13(15,16)17)22(10)21-11/h1-5H
InChIKeyKEBOJSIVEKZHFN-UHFFFAOYSA-N
XLogP2.95
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile?
The IUPAC name of 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile (CID 133391494) is 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile is N#Cc1c(F)cccc1Oc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile?
The InChIKey is KEBOJSIVEKZHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N5O/c14-8-2-1-3-9(7(8)6-18)23-11-5-4-10-19-20-12(13(15,16)17)22(10)21-11/h1-5H.
What are the key properties of 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile?
2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile has a molecular weight of 323.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzonitrile is sourced from PubChem (CID 133391494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).