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

C13H16F2N6O2 — CID 133365998

IUPACethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C13H16F2N6O2/c1-2-23-13(22)20-7-5-19(6-8-20)10-4-3-9-16-17-12(11(14)15)21(9)18-10/h3-4,11H,2,5-8H2,1H3
InChIKeyBXSVVFWFWJGBGW-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.34
Rot. Bonds3

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

ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 133365998) has the molecular formula C13H16F2N6O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID133365998
Molecular FormulaC13H16F2N6O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C13H16F2N6O2/c1-2-23-13(22)20-7-5-19(6-8-20)10-4-3-9-16-17-12(11(14)15)21(9)18-10/h3-4,11H,2,5-8H2,1H3
InChIKeyBXSVVFWFWJGBGW-UHFFFAOYSA-N
XLogP1.34
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 133365998) is ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1.
What is the InChIKey of ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is BXSVVFWFWJGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O2/c1-2-23-13(22)20-7-5-19(6-8-20)10-4-3-9-16-17-12(11(14)15)21(9)18-10/h3-4,11H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 133365998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).