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

C9H10F3N5O2 — CID 66282253

IUPAC6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCOCC(F)(F)F)nn12
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)5-19-4-3-13-6-1-2-7-14-15-8(18)17(7)16-6/h1-2H,3-5H2,(H,13,16)(H,15,18)
InChIKeySJDHPFIWCXOVMY-UHFFFAOYSA-N
MW277.21 g/mol
LogP0.41
Rot. Bonds5

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

6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66282253) has the molecular formula C9H10F3N5O2 and a molecular weight of 277.21 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66282253
Molecular FormulaC9H10F3N5O2
Molecular Weight277.21 g/mol
Exact Mass277.08
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCOCC(F)(F)F)nn12
InChIInChI=1S/C9H10F3N5O2/c10-9(11,12)5-19-4-3-13-6-1-2-7-14-15-8(18)17(7)16-6/h1-2H,3-5H2,(H,13,16)(H,15,18)
InChIKeySJDHPFIWCXOVMY-UHFFFAOYSA-N
XLogP0.41
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66282253) is 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCOCC(F)(F)F)nn12.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SJDHPFIWCXOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O2/c10-9(11,12)5-19-4-3-13-6-1-2-7-14-15-8(18)17(7)16-6/h1-2H,3-5H2,(H,13,16)(H,15,18).
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 277.21 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66282253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).