6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C10H13BrN4O — CID 66282288

IUPAC6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(Br)C(C)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C10H13BrN4O/c1-3-7(11)6(2)8-4-5-9-12-13-10(16)15(9)14-8/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyXKLFFZWXVNDOMK-UHFFFAOYSA-N
MW285.15 g/mol
LogP1.69
Rot. Bonds3

About 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66282288) has the molecular formula C10H13BrN4O and a molecular weight of 285.15 g/mol. Its IUPAC name is 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66282288
Molecular FormulaC10H13BrN4O
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(Br)C(C)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C10H13BrN4O/c1-3-7(11)6(2)8-4-5-9-12-13-10(16)15(9)14-8/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyXKLFFZWXVNDOMK-UHFFFAOYSA-N
XLogP1.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66282288) is 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCC(Br)C(C)c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is XKLFFZWXVNDOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c1-3-7(11)6(2)8-4-5-9-12-13-10(16)15(9)14-8/h4-7H,3H2,1-2H3,(H,13,16).
What are the key properties of 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 285.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopentan-2-yl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66282288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).