6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine

C4H5BrN4O2 — CID 59837820

IUPAC6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine
SMILESCOc1nc(N)n[n+]([O-])c1Br
InChIInChI=1S/C4H5BrN4O2/c1-11-3-2(5)9(10)8-4(6)7-3/h1H3,(H2,6,7,8)
InChIKeyJKORSWSAUSLUOI-UHFFFAOYSA-N
MW221.01 g/mol
LogP-0.54
Rot. Bonds1

About 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine

6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine (PubChem CID 59837820) has the molecular formula C4H5BrN4O2 and a molecular weight of 221.01 g/mol. Its IUPAC name is 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine.

Molecular Properties

Compound Name6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine
PubChem CID59837820
Molecular FormulaC4H5BrN4O2
Molecular Weight221.01 g/mol
Exact Mass219.96
IUPAC Name6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine
SMILESCOc1nc(N)n[n+]([O-])c1Br
InChIInChI=1S/C4H5BrN4O2/c1-11-3-2(5)9(10)8-4(6)7-3/h1H3,(H2,6,7,8)
InChIKeyJKORSWSAUSLUOI-UHFFFAOYSA-N
XLogP-0.54
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine?
The IUPAC name of 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine (CID 59837820) is 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine.
What is the SMILES notation for 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine?
The canonical SMILES for 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine is COc1nc(N)n[n+]([O-])c1Br.
What is the InChIKey of 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine?
The InChIKey is JKORSWSAUSLUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN4O2/c1-11-3-2(5)9(10)8-4(6)7-3/h1H3,(H2,6,7,8).
What are the key properties of 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine?
6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine has a molecular weight of 221.01 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methoxy-1-oxido-1,2,4-triazin-1-ium-3-amine is sourced from PubChem (CID 59837820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).