ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate

C12H15F2N5O2 — CID 133430408

IUPACethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H15F2N5O2/c1-3-21-10(20)6-7(2)15-8-4-5-9-16-17-12(11(13)14)19(9)18-8/h4-5,7,11H,3,6H2,1-2H3,(H,15,18)
InChIKeyYZGAVJCIRPENMP-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.82
Rot. Bonds6

About ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate

ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (PubChem CID 133430408) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
PubChem CID133430408
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Nameethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H15F2N5O2/c1-3-21-10(20)6-7(2)15-8-4-5-9-16-17-12(11(13)14)19(9)18-8/h4-5,7,11H,3,6H2,1-2H3,(H,15,18)
InChIKeyYZGAVJCIRPENMP-UHFFFAOYSA-N
XLogP1.82
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The IUPAC name of ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (CID 133430408) is ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The canonical SMILES for ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is CCOC(=O)CC(C)Nc1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The InChIKey is YZGAVJCIRPENMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c1-3-21-10(20)6-7(2)15-8-4-5-9-16-17-12(11(13)14)19(9)18-8/h4-5,7,11H,3,6H2,1-2H3,(H,15,18).
What are the key properties of ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate has a molecular weight of 299.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is sourced from PubChem (CID 133430408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).