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

C12H14F3N5O2 — CID 133363383

IUPACethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H14F3N5O2/c1-3-22-10(21)6-7(2)16-8-4-5-9-17-18-11(12(13,14)15)20(9)19-8/h4-5,7H,3,6H2,1-2H3,(H,16,19)
InChIKeyYOOPNBWHUAPKAR-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.90
Rot. Bonds5

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

ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (PubChem CID 133363383) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
PubChem CID133363383
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Nameethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H14F3N5O2/c1-3-22-10(21)6-7(2)16-8-4-5-9-17-18-11(12(13,14)15)20(9)19-8/h4-5,7H,3,6H2,1-2H3,(H,16,19)
InChIKeyYOOPNBWHUAPKAR-UHFFFAOYSA-N
XLogP1.90
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate with MolForge

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Related Compounds

ethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133430408
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
N-(1-ethylsulfanylpropan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705215
(2S)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434767
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
CID 97351854
N-ethyl-N-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]acetamide
CID 104925756
2-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 106950548
2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hexane-1,2-diamine
CID 106950636
N-[1-(4-methylphenyl)butan-2-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133324409
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950640
2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950611

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (CID 133363383) is ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is CCOC(=O)CC(C)Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The InChIKey is YOOPNBWHUAPKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-3-22-10(21)6-7(2)16-8-4-5-9-17-18-11(12(13,14)15)20(9)19-8/h4-5,7H,3,6H2,1-2H3,(H,16,19).
What are the key properties of ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate has a molecular weight of 317.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is sourced from PubChem (CID 133363383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).