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

C14H13F3N8 — CID 17408733

IUPAC6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ncccn4)CC3)nn12
InChIInChI=1S/C14H13F3N8/c15-14(16,17)12-21-20-10-2-3-11(22-25(10)12)23-6-8-24(9-7-23)13-18-4-1-5-19-13/h1-5H,6-9H2
InChIKeyCDYXDBKQRNGAEJ-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.26
Rot. Bonds2

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

6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 17408733) has the molecular formula C14H13F3N8 and a molecular weight of 350.31 g/mol. Its IUPAC name is 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID17408733
Molecular FormulaC14H13F3N8
Molecular Weight350.31 g/mol
Exact Mass350.12
IUPAC Name6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ncccn4)CC3)nn12
InChIInChI=1S/C14H13F3N8/c15-14(16,17)12-21-20-10-2-3-11(22-25(10)12)23-6-8-24(9-7-23)13-18-4-1-5-19-13/h1-5H,6-9H2
InChIKeyCDYXDBKQRNGAEJ-UHFFFAOYSA-N
XLogP1.26
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 17408733) is 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(c4ncccn4)CC3)nn12.
What is the InChIKey of 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CDYXDBKQRNGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N8/c15-14(16,17)12-21-20-10-2-3-11(22-25(10)12)23-6-8-24(9-7-23)13-18-4-1-5-19-13/h1-5H,6-9H2.
What are the key properties of 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 350.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 17408733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).