1,2,3-Benzotriazin-4-one

C7H5N3OCAS 90-16-4147.14 g/mol

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Properties

Molecular formula
C7H5N3O
Molar mass
147.14 g/mol
Exact mass
147.0433 Da
Melting point
210 °C (decomposes)
logP
0.32Crippen estimate
Polar surface area
58.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
90-16-4
SMILES
C1=CC=C2C(=C1)C(=O)NN=N2
InChIKey
DMSSTTLDFWKBSX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.17 (dd, J = 7.7, 1.6 Hz, 1H), 8.13 (dd, J = 7.7, 1.6 Hz, 1H), 7.73 (m, J = 7.7, 1.6 Hz, 1H), 7.66 (m, J = 7.7, 1.6 Hz, 1H), 5.90 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 165.3, 151.3, 132.3, 130.9, 127.7, 127.7, 122.8.
[M + H]+
[M + H]+ Calcd for C7H6N3O 148.0505
[M + Na]+
[M + Na]+ Calcd for C7H5N3NaO 170.0325
[M − H]−
[M − H]− Calcd for C7H4N3O 146.0360
Elemental analysis
Anal. Calcd for C7H5N3O: C, 57.14; H, 3.43; N, 28.56.

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Names and synonyms

13 names · show all
  • 1,2,3-Benzotriazin-4(3H)-one
  • 1,2,3-Benzotriazin-4(1H)-one
  • Benzazimide
  • Benzazimidone
  • 4-Ketobenz-1,2,3-triazine
  • 3,4-Dihydro-4-oxo-1,2,3-benzotriazine
  • NSC 13563
  • NSC 20121
  • Benzo[d][1,2,3]triazin-4(3H)-one
  • 1,4-Dihydro-1,2,3-benzotriazin-4-one
  • 1H-Benzo[d][1,2,3]triazin-4-one
  • 1H-1,2,3-Benzotriazin-4-one
  • 3,4-Dihydro-1,2,3-benzotriazin-4-one

Work with 1,2,3-Benzotriazin-4-one

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

Quinazolinone491-36-150 % similar Benzotriazole95-14-748 % similar Benzo[c]cinnoline230-17-146 % similar 1(2H)-Phthalazinone119-39-145 % similar 2,3-Dihydro-1,4-phthalazinedione1445-69-843 % similar 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine28230-32-243 % similar 4-Phenyl-1(2H)-phthalazinone5004-45-543 % similar 2-(Trifluoromethyl)-3,4-dihydroquinazolin-4-one26059-81-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxypyrido (2,3-d)pyrimidine24410-19-3

Elsewhere

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