chempirical

1-(P-Toluenesulfonyl)-3-nitro-1,2,4-triazole

C9H8N4O4SCAS 77451-51-5268.25 g/mol

Open in Covalent MOL file
SOONNNN+OO−
Nitro

Properties

Molecular formula
C9H8N4O4S
Molar mass
268.25 g/mol
Exact mass
268.0266 Da
logP
0.73Crippen estimate
Polar surface area
108.0 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Hazards

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

Identifiers

CAS number
77451-51-5
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-]
InChIKey
ZQMJAWSQRGYFBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3

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Work with 1-(P-Toluenesulfonyl)-3-nitro-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

3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole74257-00-465 % similar 1-(4-Methylphenylsulfonyl)-1,2,4-triazole13578-51-349 % similar 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole57777-84-147 % similar 1-(p-Toluenesulfonyl)imidazole2232-08-843 % similar 4-Nitrotoluene99-99-041 % similar 4-Methyl-N-(4-nitrophenyl)benzenesulfonamide734-25-841 % similar 1-Tosylpyrrole17639-64-441 % similar 5-Methyl-2-nitropyridine1074-38-040 % similar

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

Elsewhere

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