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

C12H9BrN4O2 — CID 83133375

IUPAC6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cc(Oc2ccc3n[nH]c(=O)n3n2)ccc1Br
InChIInChI=1S/C12H9BrN4O2/c1-7-6-8(2-3-9(7)13)19-11-5-4-10-14-15-12(18)17(10)16-11/h2-6H,1H3,(H,15,18)
InChIKeyCJCGMSKJROJZQB-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.28
Rot. Bonds2

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

6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 83133375) has the molecular formula C12H9BrN4O2 and a molecular weight of 321.13 g/mol. Its IUPAC name is 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID83133375
Molecular FormulaC12H9BrN4O2
Molecular Weight321.13 g/mol
Exact Mass319.99
IUPAC Name6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cc(Oc2ccc3n[nH]c(=O)n3n2)ccc1Br
InChIInChI=1S/C12H9BrN4O2/c1-7-6-8(2-3-9(7)13)19-11-5-4-10-14-15-12(18)17(10)16-11/h2-6H,1H3,(H,15,18)
InChIKeyCJCGMSKJROJZQB-UHFFFAOYSA-N
XLogP2.28
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 83133375) is 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1cc(Oc2ccc3n[nH]c(=O)n3n2)ccc1Br.
What is the InChIKey of 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CJCGMSKJROJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2/c1-7-6-8(2-3-9(7)13)19-11-5-4-10-14-15-12(18)17(10)16-11/h2-6H,1H3,(H,15,18).
What are the key properties of 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 321.13 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 83133375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).