3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

C8H7ClN4O2 — CID 6624824

IUPAC3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C8H7ClN4O2/c9-5-1-2-6-10-11-7(13(6)12-5)3-4-8(14)15/h1-2H,3-4H2,(H,14,15)
InChIKeyDNEWIPRSCXMUJE-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.79
Rot. Bonds3

About 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid

3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid (PubChem CID 6624824) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid
PubChem CID6624824
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Name3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2ccc(Cl)nn12
InChIInChI=1S/C8H7ClN4O2/c9-5-1-2-6-10-11-7(13(6)12-5)3-4-8(14)15/h1-2H,3-4H2,(H,14,15)
InChIKeyDNEWIPRSCXMUJE-UHFFFAOYSA-N
XLogP0.79
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid (CID 6624824) is 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid is O=C(O)CCc1nnc2ccc(Cl)nn12.
What is the InChIKey of 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid?
The InChIKey is DNEWIPRSCXMUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c9-5-1-2-6-10-11-7(13(6)12-5)3-4-8(14)15/h1-2H,3-4H2,(H,14,15).
What are the key properties of 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid?
3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid has a molecular weight of 226.62 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoic acid is sourced from PubChem (CID 6624824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).