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

C13H16F3N5 — CID 56794946

IUPAC6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1CCN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)C1
InChIInChI=1S/C13H16F3N5/c1-8-5-6-20(9(2)7-8)11-4-3-10-17-18-12(13(14,15)16)21(10)19-11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyMKCWXGYSFBJTBB-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.77
Rot. Bonds1

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

6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 56794946) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID56794946
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1CCN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)C1
InChIInChI=1S/C13H16F3N5/c1-8-5-6-20(9(2)7-8)11-4-3-10-17-18-12(13(14,15)16)21(10)19-11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyMKCWXGYSFBJTBB-UHFFFAOYSA-N
XLogP2.77
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 56794946) is 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC1CCN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)C1.
What is the InChIKey of 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MKCWXGYSFBJTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-8-5-6-20(9(2)7-8)11-4-3-10-17-18-12(13(14,15)16)21(10)19-11/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 299.30 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 56794946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).