3,5-Dibromo-4H-1,2,4-triazole

C2HBr2N3CAS 7411-23-6226.86 g/mol

Open in Covalent MOL file
BrNNHBrN
Aryl halide

Properties

Molecular formula
C2HBr2N3
Molar mass
226.86 g/mol
Exact mass
224.8537 Da
Melting point
211–212 °C
logP
1.33Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7411-23-6
SMILES
Brc1n[nH]c(Br)n1
InChIKey
FRAKFBWDPXYIQO-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C2H2Br2N3 225.8610
[M + Na]+
[M + Na]+ Calcd for C2HBr2N3Na 247.8429
[M − H]−
[M − H]− Calcd for C2Br2N3 223.8464
Elemental analysis
Anal. Calcd for C2HBr2N3: C, 10.59; H, 0.44; N, 18.52.

Weigh it out

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Names and synonyms

5 names
  • 3,5-Dibromo-1H-1,2,4-triazole
  • 1H-1,2,4-Triazole, 3,5-dibromo-
  • s-Triazole, 3,5-dibromo-
  • 3,5-Dibromo-1,2,4-triazole
  • NSC 222386

Work with 3,5-Dibromo-4H-1,2,4-triazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromo-1H-1,2,4-triazole7343-33-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,5-Dibromo-1H-1,2,3-triazole15294-81-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook