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

C14H18F3N5O2 — CID 133350064

IUPACmethyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H18F3N5O2/c1-12(2,11(23)24-5)13(3,4)18-8-6-7-9-19-20-10(14(15,16)17)22(9)21-8/h6-7H,1-5H3,(H,18,21)
InChIKeyMORKSWLAUHVLBT-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.53
Rot. Bonds4

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

methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (PubChem CID 133350064) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
PubChem CID133350064
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Namemethyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C14H18F3N5O2/c1-12(2,11(23)24-5)13(3,4)18-8-6-7-9-19-20-10(14(15,16)17)22(9)21-8/h6-7H,1-5H3,(H,18,21)
InChIKeyMORKSWLAUHVLBT-UHFFFAOYSA-N
XLogP2.53
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2,3-trimethylbutanoate
CID 133429790
2-methyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 106950548
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
N-cyclopropyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]acetamide
CID 103606806
2-ethyl-2-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
CID 106950611
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
ethyl 3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate
CID 133363383
N,2-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]propane-1,3-diamine
CID 106950639
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]benzamide
CID 51074614
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The IUPAC name of methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate (CID 133350064) is methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is COC(=O)C(C)(C)C(C)(C)Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
The InChIKey is MORKSWLAUHVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-12(2,11(23)24-5)13(3,4)18-8-6-7-9-19-20-10(14(15,16)17)22(9)21-8/h6-7H,1-5H3,(H,18,21).
What are the key properties of methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate?
methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate has a molecular weight of 345.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoate is sourced from PubChem (CID 133350064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).