3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H12F2N4O — CID 50905537

IUPAC3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(-c3ccc(Oc4ccccc4)cc3)nn12
InChIInChI=1S/C18H12F2N4O/c19-17(20)18-22-21-16-11-10-15(23-24(16)18)12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-11,17H
InChIKeyXXTVKFFYUSMYOQ-UHFFFAOYSA-N
MW338.32 g/mol
LogP4.52
Rot. Bonds4

About 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 50905537) has the molecular formula C18H12F2N4O and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID50905537
Molecular FormulaC18H12F2N4O
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(-c3ccc(Oc4ccccc4)cc3)nn12
InChIInChI=1S/C18H12F2N4O/c19-17(20)18-22-21-16-11-10-15(23-24(16)18)12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-11,17H
InChIKeyXXTVKFFYUSMYOQ-UHFFFAOYSA-N
XLogP4.52
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 50905537) is 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(-c3ccc(Oc4ccccc4)cc3)nn12.
What is the InChIKey of 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XXTVKFFYUSMYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O/c19-17(20)18-22-21-16-11-10-15(23-24(16)18)12-6-8-14(9-7-12)25-13-4-2-1-3-5-13/h1-11,17H.
What are the key properties of 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 338.32 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 50905537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).