6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C8H8F3N5O — CID 66283614

IUPAC6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCC(F)(F)F)nn12
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)3-4-12-5-1-2-6-13-14-7(17)16(6)15-5/h1-2H,3-4H2,(H,12,15)(H,14,17)
InChIKeyWLUXGGHDZDTFPU-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.78
Rot. Bonds3

About 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283614) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283614
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCC(F)(F)F)nn12
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)3-4-12-5-1-2-6-13-14-7(17)16(6)15-5/h1-2H,3-4H2,(H,12,15)(H,14,17)
InChIKeyWLUXGGHDZDTFPU-UHFFFAOYSA-N
XLogP0.78
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283614) is 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCC(F)(F)F)nn12.
What is the InChIKey of 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WLUXGGHDZDTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c9-8(10,11)3-4-12-5-1-2-6-13-14-7(17)16(6)15-5/h1-2H,3-4H2,(H,12,15)(H,14,17).
What are the key properties of 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 247.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).