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

C9H11F2N5O2 — CID 103081336

IUPAC6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCOCC(F)F)nn12
InChIInChI=1S/C9H11F2N5O2/c10-6(11)5-18-4-3-12-7-1-2-8-13-14-9(17)16(8)15-7/h1-2,6H,3-5H2,(H,12,15)(H,14,17)
InChIKeyWHIBTBARRQEYMU-UHFFFAOYSA-N
MW259.22 g/mol
LogP0.11
Rot. Bonds6

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

6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 103081336) has the molecular formula C9H11F2N5O2 and a molecular weight of 259.22 g/mol. Its IUPAC name is 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID103081336
Molecular FormulaC9H11F2N5O2
Molecular Weight259.22 g/mol
Exact Mass259.09
IUPAC Name6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCOCC(F)F)nn12
InChIInChI=1S/C9H11F2N5O2/c10-6(11)5-18-4-3-12-7-1-2-8-13-14-9(17)16(8)15-7/h1-2,6H,3-5H2,(H,12,15)(H,14,17)
InChIKeyWHIBTBARRQEYMU-UHFFFAOYSA-N
XLogP0.11
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.11
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-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 103081336) is 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCOCC(F)F)nn12.
What is the InChIKey of 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WHIBTBARRQEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5O2/c10-6(11)5-18-4-3-12-7-1-2-8-13-14-9(17)16(8)15-7/h1-2,6H,3-5H2,(H,12,15)(H,14,17).
What are the key properties of 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 259.22 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 103081336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).