3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C13H15F2N5O — CID 133465360

IUPAC3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=CCOC1CCN(c2ccc3nnc(C(F)F)n3n2)C1
InChIInChI=1S/C13H15F2N5O/c1-2-7-21-9-5-6-19(8-9)11-4-3-10-16-17-13(12(14)15)20(10)18-11/h2-4,9,12H,1,5-8H2
InChIKeyVLYGHAWEKUZJQU-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.84
Rot. Bonds5

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

3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133465360) has the molecular formula C13H15F2N5O and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133465360
Molecular FormulaC13H15F2N5O
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=CCOC1CCN(c2ccc3nnc(C(F)F)n3n2)C1
InChIInChI=1S/C13H15F2N5O/c1-2-7-21-9-5-6-19(8-9)11-4-3-10-16-17-13(12(14)15)20(10)18-11/h2-4,9,12H,1,5-8H2
InChIKeyVLYGHAWEKUZJQU-UHFFFAOYSA-N
XLogP1.84
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133465360) is 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is C=CCOC1CCN(c2ccc3nnc(C(F)F)n3n2)C1.
What is the InChIKey of 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VLYGHAWEKUZJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O/c1-2-7-21-9-5-6-19(8-9)11-4-3-10-16-17-13(12(14)15)20(10)18-11/h2-4,9,12H,1,5-8H2.
What are the key properties of 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 295.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133465360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).