6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C12H14F3N5 — CID 650433

IUPAC6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12
InChIInChI=1S/C12H14F3N5/c13-12(14,15)11-17-16-9-5-6-10(18-20(9)11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2
InChIKeyIVQNLZLTODPMKU-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.52
Rot. Bonds1

About 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 650433) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID650433
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12
InChIInChI=1S/C12H14F3N5/c13-12(14,15)11-17-16-9-5-6-10(18-20(9)11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2
InChIKeyIVQNLZLTODPMKU-UHFFFAOYSA-N
XLogP2.52
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 650433) is 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12.
What is the InChIKey of 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IVQNLZLTODPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c13-12(14,15)11-17-16-9-5-6-10(18-20(9)11)19-7-3-1-2-4-8-19/h5-6H,1-4,7-8H2.
What are the key properties of 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 285.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 650433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).