1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine

C13H12BrN5 — CID 102567904

IUPAC1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
SMILESCC(N)c1nnc2ccc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C13H12BrN5/c1-8(15)13-17-16-12-7-6-11(18-19(12)13)9-2-4-10(14)5-3-9/h2-8H,15H2,1H3
InChIKeyLSVKWMHUEHNYOQ-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.57
Rot. Bonds2

About 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine

1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine (PubChem CID 102567904) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
PubChem CID102567904
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
SMILESCC(N)c1nnc2ccc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C13H12BrN5/c1-8(15)13-17-16-12-7-6-11(18-19(12)13)9-2-4-10(14)5-3-9/h2-8H,15H2,1H3
InChIKeyLSVKWMHUEHNYOQ-UHFFFAOYSA-N
XLogP2.57
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The IUPAC name of 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine (CID 102567904) is 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine.
What is the SMILES notation for 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The canonical SMILES for 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine is CC(N)c1nnc2ccc(-c3ccc(Br)cc3)nn12.
What is the InChIKey of 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
The InChIKey is LSVKWMHUEHNYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8(15)13-17-16-12-7-6-11(18-19(12)13)9-2-4-10(14)5-3-9/h2-8H,15H2,1H3.
What are the key properties of 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine?
1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine has a molecular weight of 318.18 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine is sourced from PubChem (CID 102567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).