chempirical

5,6-Dimethyl-1H-benzotriazole

C8H9N3CAS 4184-79-6147.18 g/mol

Open in Covalent MOL file
NNNH

Properties

Molecular formula
C8H9N3
Molar mass
147.18 g/mol
Exact mass
147.0796 Da
Melting point
156–157 °C
logP
1.57Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Identifiers

CAS number
4184-79-6
SMILES
Cc1cc2nn[nH]c2cc1C
InChIKey
MVPKIPGHRNIOPT-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)

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Names and synonyms

5 names
  • 1H-Benzotriazole, 5,6-dimethyl-
  • Benzotriazole, 5,6-dimethyl-
  • 5,6-Dimethylbenzotriazole
  • 5,6-Dimethyl-1,2,3-benzotriazole
  • NSC 62005

Work with 5,6-Dimethyl-1H-benzotriazole

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

5-Methylbenzotriazole136-85-653 % similar 5,6-Dimethylbenzimidazole582-60-547 % similar 2,5,6-Trimethylbenzimidazole3363-56-245 % similar 5-Chlorobenzotriazole94-97-345 % similar 5-Nitrobenzotriazole2338-12-737 % similar 2-Amino-5,6-dimethylbenzimidazole29096-75-137 % similar 2,5,6-Trimethylbenzoxazole19219-98-832 % similar 2,5,6-Trimethylbenzothiazole5683-41-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Methyl-1H-benzimidazol-2-amine1622-57-7 1-Methyl-1H-indazol-6-amine74728-65-7 3-Methyl-1H-indazol-5-amine90764-90-2

Elsewhere

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