6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H13BrF3N7 — CID 36833689

IUPAC6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ccc(Br)cn4)CC3)nn12
InChIInChI=1S/C15H13BrF3N7/c16-10-1-2-11(20-9-10)24-5-7-25(8-6-24)13-4-3-12-21-22-14(15(17,18)19)26(12)23-13/h1-4,9H,5-8H2
InChIKeyLRMPLZOAGXTULU-UHFFFAOYSA-N
MW428.22 g/mol
LogP2.63
Rot. Bonds2

About 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 36833689) has the molecular formula C15H13BrF3N7 and a molecular weight of 428.22 g/mol. Its IUPAC name is 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID36833689
Molecular FormulaC15H13BrF3N7
Molecular Weight428.22 g/mol
Exact Mass427.04
IUPAC Name6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N3CCN(c4ccc(Br)cn4)CC3)nn12
InChIInChI=1S/C15H13BrF3N7/c16-10-1-2-11(20-9-10)24-5-7-25(8-6-24)13-4-3-12-21-22-14(15(17,18)19)26(12)23-13/h1-4,9H,5-8H2
InChIKeyLRMPLZOAGXTULU-UHFFFAOYSA-N
XLogP2.63
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 36833689) is 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N3CCN(c4ccc(Br)cn4)CC3)nn12.
What is the InChIKey of 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LRMPLZOAGXTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N7/c16-10-1-2-11(20-9-10)24-5-7-25(8-6-24)13-4-3-12-21-22-14(15(17,18)19)26(12)23-13/h1-4,9H,5-8H2.
What are the key properties of 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 428.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 36833689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).