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

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

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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-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 Methyl P-tolyl sulfone3185-99-739 % similar 4-Bromo-1-tosyl-1H-pyrrolo[2,3-B]pyridine348640-07-338 % similar

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

Elsewhere

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