3-bromo-3,4-dihydro-1,2,4-triazol-5-one

C2H2BrN3O — CID 85435736

IUPAC3-bromo-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(Br)N1
InChIInChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7)
InChIKeyCDOQNMLYTBALCA-UHFFFAOYSA-N
MW163.96 g/mol
LogP0.84
Rot. Bonds

About 3-bromo-3,4-dihydro-1,2,4-triazol-5-one

3-bromo-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 85435736) has the molecular formula C2H2BrN3O and a molecular weight of 163.96 g/mol. Its IUPAC name is 3-bromo-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-bromo-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID85435736
Molecular FormulaC2H2BrN3O
Molecular Weight163.96 g/mol
Exact Mass162.94
IUPAC Name3-bromo-3,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1N=NC(Br)N1
InChIInChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7)
InChIKeyCDOQNMLYTBALCA-UHFFFAOYSA-N
XLogP0.84
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.96
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-bromo-3,4-dihydro-1,2,4-triazol-5-one (CID 85435736) is 3-bromo-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-bromo-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-bromo-3,4-dihydro-1,2,4-triazol-5-one is O=C1N=NC(Br)N1.
What is the InChIKey of 3-bromo-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CDOQNMLYTBALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h1H,(H,4,7).
What are the key properties of 3-bromo-3,4-dihydro-1,2,4-triazol-5-one?
3-bromo-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 163.96 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 85435736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).