6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C11H8BrN5O2 — CID 103011659

IUPAC6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNc1ccc(Br)c(Oc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C11H8BrN5O2/c12-7-2-1-6(13)5-8(7)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,13H2,(H,15,18)
InChIKeyDVRLPISSPYQHBX-UHFFFAOYSA-N
MW322.12 g/mol
LogP1.55
Rot. Bonds2

About 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 103011659) has the molecular formula C11H8BrN5O2 and a molecular weight of 322.12 g/mol. Its IUPAC name is 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID103011659
Molecular FormulaC11H8BrN5O2
Molecular Weight322.12 g/mol
Exact Mass320.99
IUPAC Name6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESNc1ccc(Br)c(Oc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C11H8BrN5O2/c12-7-2-1-6(13)5-8(7)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,13H2,(H,15,18)
InChIKeyDVRLPISSPYQHBX-UHFFFAOYSA-N
XLogP1.55
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 103011659) is 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Nc1ccc(Br)c(Oc2ccc3n[nH]c(=O)n3n2)c1.
What is the InChIKey of 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is DVRLPISSPYQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O2/c12-7-2-1-6(13)5-8(7)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,13H2,(H,15,18).
What are the key properties of 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 322.12 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 103011659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).