6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C12H9BrFN5O — CID 66281457

IUPAC6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCc3cc(F)ccc3Br)nn12
InChIInChI=1S/C12H9BrFN5O/c13-9-2-1-8(14)5-7(9)6-15-10-3-4-11-16-17-12(20)19(11)18-10/h1-5H,6H2,(H,15,18)(H,17,20)
InChIKeyHWRARLGVOHXLTJ-UHFFFAOYSA-N
MW338.14 g/mol
LogP1.93
Rot. Bonds3

About 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281457) has the molecular formula C12H9BrFN5O and a molecular weight of 338.14 g/mol. Its IUPAC name is 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281457
Molecular FormulaC12H9BrFN5O
Molecular Weight338.14 g/mol
Exact Mass337.00
IUPAC Name6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCc3cc(F)ccc3Br)nn12
InChIInChI=1S/C12H9BrFN5O/c13-9-2-1-8(14)5-7(9)6-15-10-3-4-11-16-17-12(20)19(11)18-10/h1-5H,6H2,(H,15,18)(H,17,20)
InChIKeyHWRARLGVOHXLTJ-UHFFFAOYSA-N
XLogP1.93
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281457) is 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCc3cc(F)ccc3Br)nn12.
What is the InChIKey of 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is HWRARLGVOHXLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O/c13-9-2-1-8(14)5-7(9)6-15-10-3-4-11-16-17-12(20)19(11)18-10/h1-5H,6H2,(H,15,18)(H,17,20).
What are the key properties of 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 338.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).