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

C8H6N4O4SCAS 57777-84-1254.22 g/mol

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Nitro

Properties

Molecular formula
C8H6N4O4S
Molar mass
254.22 g/mol
Exact mass
254.0110 Da
logP
0.42Crippen 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.

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Identifiers

CAS number
57777-84-1
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)n2cncn2)cc1
InChIKey
HMNOLKQVFZCVIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H

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Names and synonyms

5 names
  • 1H-1,2,4-Triazole, 1-[(4-nitrophenyl)sulfonyl]-
  • 1-(4-Nitrophenylsulfonyl)-1H-1,2,4-triazole
  • 1-(4-Nitrobenzenesulfonyl)-1,2,4-triazole
  • 1-(4-Nitrophenyl)sulfonyl-1,2,4-triazole
  • 1-((4-Nitrophenyl)sulfonyl)-1H-1,2,4-triazole

Work with 1-[(4-Nitrophenyl)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-(4-Nitrobenzyl)-1H-1,2,4-triazole119192-09-551 % similar 4-Nitrobenzenesulfonamide6325-93-549 % similar 1-(P-Toluenesulfonyl)-3-nitro-1,2,4-triazole77451-51-547 % similar 4-Nitrobenzenesulfonic acid138-42-145 % similar 1-(Methylsulfonyl)-4-nitrobenzene2976-30-945 % similar 4-Nitrobenzenesulfonyl chloride98-74-845 % similar 1,4-Dinitrobenzene100-25-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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