1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole

C11H13N3O2SCAS 54230-59-0251.30 g/mol

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Properties

Molecular formula
C11H13N3O2S
Molar mass
251.30 g/mol
Exact mass
251.0728 Da
logP
1.44Crippen estimate
Polar surface area
64.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
54230-59-0
SMILES
Cc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1
InChIKey
XNKYPZJMRHXJJQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3

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Names and synonyms

5 names
  • 1H-1,2,4-Triazole, 1-[(2,4,6-trimethylphenyl)sulfonyl]-
  • 1-(2,4,6-Trimethylphenyl)sulfonyl-1,2,4-triazole
  • 1-(Mesitylsulfonyl)-1H-1,2,4-triazole
  • 1-(Mesitylen-2-sulfonyl)-1H-1,2,4-triazole
  • 1-((2,4,6-Trimethylphenyl)sulfonyl)-1H-1,2,4-triazole

Work with 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-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

1-(4-Methylphenylsulfonyl)-1,2,4-triazole13578-51-359 % similar 1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole50257-39-156 % similar 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole54230-60-352 % similar 3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole74257-00-451 % similar 2,4,6-Trimethylbenzenesulfonic acid3453-83-641 % similar Mesitylenesulfonyl chloride773-64-841 % similar 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole57777-84-140 % similar Sodium 2,4,6-trimethylbenzenesulfonate6148-75-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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