1-(4-Methylphenylsulfonyl)-1,2,4-triazole

C₉H₉N₃O₂SCAS 13578-51-3223.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉N₃O₂S
Molar mass: 223.25 g/mol
Exact mass: 223.0415 Da
logP: 0.82Crippen estimate
Polar surface area: 64.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

13578-51-3

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2

InChIKey

GFWABQNSSIQCLB-UHFFFAOYSA-N

InChI

InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3

Weigh it out

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Names and synonyms

1 names

1-(p-Toluenesulfonyl)-1,2,4-triazole

Work with 1-(4-Methylphenylsulfonyl)-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-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole54230-59-059 % similar 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole57777-84-159 % similar 1-(p-Toluenesulfonyl)imidazole2232-08-854 % similar 1-(P-Toluenesulfonyl)-3-nitro-1,2,4-triazole77451-51-549 % similar 1-Tosylpyrrole17639-64-449 % similar 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole54230-60-344 % similar P-Toluenesulfonamide70-55-342 % similar 4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine479633-63-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzoyl-2-thiobiuret41835-24-9

Elsewhere

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