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

C12H15F2N5O2 — CID 133429927

IUPACmethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H15F2N5O2/c1-12(2,11(20)21-3)6-15-7-4-5-8-16-17-10(9(13)14)19(8)18-7/h4-5,9H,6H2,1-3H3,(H,15,18)
InChIKeyRKACAQMTRVWUTO-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.67
Rot. Bonds5

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

methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate (PubChem CID 133429927) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
PubChem CID133429927
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Namemethyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C12H15F2N5O2/c1-12(2,11(20)21-3)6-15-7-4-5-8-16-17-10(9(13)14)19(8)18-7/h4-5,9H,6H2,1-3H3,(H,15,18)
InChIKeyRKACAQMTRVWUTO-UHFFFAOYSA-N
XLogP1.67
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate (CID 133429927) is methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate?
The InChIKey is RKACAQMTRVWUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c1-12(2,11(20)21-3)6-15-7-4-5-8-16-17-10(9(13)14)19(8)18-7/h4-5,9H,6H2,1-3H3,(H,15,18).
What are the key properties of methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate?
methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate has a molecular weight of 299.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 133429927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).