2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C6H8BrN3O2 — CID 19688497

IUPAC2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(CBr)c(=O)n2n1CCC2
InChIInChI=1S/C6H8BrN3O2/c7-4-8-5(11)9-2-1-3-10(9)6(8)12/h1-4H2
InChIKeyJAZQUGOEUCMQSP-UHFFFAOYSA-N
MW234.05 g/mol
LogP-0.43
Rot. Bonds1

About 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 19688497) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID19688497
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(CBr)c(=O)n2n1CCC2
InChIInChI=1S/C6H8BrN3O2/c7-4-8-5(11)9-2-1-3-10(9)6(8)12/h1-4H2
InChIKeyJAZQUGOEUCMQSP-UHFFFAOYSA-N
XLogP-0.43
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 19688497) is 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is O=c1n(CBr)c(=O)n2n1CCC2.
What is the InChIKey of 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is JAZQUGOEUCMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c7-4-8-5(11)9-2-1-3-10(9)6(8)12/h1-4H2.
What are the key properties of 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 234.05 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 19688497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).