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

C13H15F3N6O2 — CID 631256

IUPACethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H15F3N6O2/c1-2-24-12(23)21-7-5-20(6-8-21)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4H,2,5-8H2,1H3
InChIKeyVXDFOHYVUMBEDX-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.42
Rot. Bonds2

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

ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (PubChem CID 631256) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
PubChem CID631256
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H15F3N6O2/c1-2-24-12(23)21-7-5-20(6-8-21)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4H,2,5-8H2,1H3
InChIKeyVXDFOHYVUMBEDX-UHFFFAOYSA-N
XLogP1.42
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate (CID 631256) is ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
The InChIKey is VXDFOHYVUMBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-2-24-12(23)21-7-5-20(6-8-21)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).