1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one

C15H11F3N4O2 — CID 46687642

IUPAC1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C15H11F3N4O2/c1-2-11(23)9-3-5-10(6-4-9)24-13-8-7-12-19-20-14(15(16,17)18)22(12)21-13/h3-8H,2H2,1H3
InChIKeyVYZGCBJPKNGOLM-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one

1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one (PubChem CID 46687642) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one
PubChem CID46687642
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C15H11F3N4O2/c1-2-11(23)9-3-5-10(6-4-9)24-13-8-7-12-19-20-14(15(16,17)18)22(12)21-13/h3-8H,2H2,1H3
InChIKeyVYZGCBJPKNGOLM-UHFFFAOYSA-N
XLogP3.53
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one (CID 46687642) is 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one?
The InChIKey is VYZGCBJPKNGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-2-11(23)9-3-5-10(6-4-9)24-13-8-7-12-19-20-14(15(16,17)18)22(12)21-13/h3-8H,2H2,1H3.
What are the key properties of 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one?
1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one has a molecular weight of 336.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]propan-1-one is sourced from PubChem (CID 46687642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).