3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C13H14BrN7 — CID 126945129

IUPAC3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2nnc(CN3CC(n4cc(Br)cn4)C3)n2n1
InChIInChI=1S/C13H14BrN7/c1-9-2-3-12-16-17-13(21(12)18-9)8-19-6-11(7-19)20-5-10(14)4-15-20/h2-5,11H,6-8H2,1H3
InChIKeyCQWFLNNXOOMBNX-UHFFFAOYSA-N
MW348.21 g/mol
LogP1.45
Rot. Bonds3

About 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 126945129) has the molecular formula C13H14BrN7 and a molecular weight of 348.21 g/mol. Its IUPAC name is 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID126945129
Molecular FormulaC13H14BrN7
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Name3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2nnc(CN3CC(n4cc(Br)cn4)C3)n2n1
InChIInChI=1S/C13H14BrN7/c1-9-2-3-12-16-17-13(21(12)18-9)8-19-6-11(7-19)20-5-10(14)4-15-20/h2-5,11H,6-8H2,1H3
InChIKeyCQWFLNNXOOMBNX-UHFFFAOYSA-N
XLogP1.45
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 126945129) is 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc2nnc(CN3CC(n4cc(Br)cn4)C3)n2n1.
What is the InChIKey of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CQWFLNNXOOMBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7/c1-9-2-3-12-16-17-13(21(12)18-9)8-19-6-11(7-19)20-5-10(14)4-15-20/h2-5,11H,6-8H2,1H3.
What are the key properties of 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 348.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 126945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).