ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate

C14H18F2N6O2 — CID 134310570

IUPACethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1
InChIInChI=1S/C14H18F2N6O2/c1-3-24-13(23)21-8-6-20(7-9-21)11-5-4-10-17-18-12(14(2,15)16)22(10)19-11/h4-5H,3,6-9H2,1-2H3
InChIKeyXMDBGAVFTGCHMU-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.51
Rot. Bonds3

About ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 134310570) has the molecular formula C14H18F2N6O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID134310570
Molecular FormulaC14H18F2N6O2
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Nameethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1
InChIInChI=1S/C14H18F2N6O2/c1-3-24-13(23)21-8-6-20(7-9-21)11-5-4-10-17-18-12(14(2,15)16)22(10)19-11/h4-5H,3,6-9H2,1-2H3
InChIKeyXMDBGAVFTGCHMU-UHFFFAOYSA-N
XLogP1.51
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 134310570) is ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3nnc(C(C)(F)F)n3n2)CC1.
What is the InChIKey of ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is XMDBGAVFTGCHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6O2/c1-3-24-13(23)21-8-6-20(7-9-21)11-5-4-10-17-18-12(14(2,15)16)22(10)19-11/h4-5H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134310570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).