6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione

C3H2BrN3O2CAS 4956-05-2191.97 g/mol

Open in Covalent MOL file
HONNBrOHN
Aryl halidePhenol

Properties

Molecular formula
C3H2BrN3O2
Molar mass
191.97 g/mol
Exact mass
190.9330 Da
Melting point
232–234 °C
logP
0.05Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4956-05-2
SMILES
Oc1nnc(Br)c(O)n1
InChIKey
VNTFEWXYAOATFA-UHFFFAOYSA-N
InChI
InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-
  • As-Triazine-3,5(2H,4H)-dione, 6-bromo-
  • As-Triazine-3,5-diol, 6-bromo-
  • 5-Bromo-6-azauracil
  • 6-Bromo-3,5-dioxo-(2H,4H)-1,2,4-triazine

Work with 6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione

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

6-Azathymine932-53-648 % similar 5-Bromouracil51-20-740 % similar 3H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione1468-26-433 % similar Pyrimidine-2,4,5-triol20636-41-333 % similar 5,6-Dimethyluracil26305-13-532 % similar 5,6-Diaminouracil3240-72-032 % similar Cyanuric acid108-80-532 % similar 5-Chlorouracil1820-81-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-4-nitroimidazole65902-59-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook