3-Nitro-1-(2,4,6-trimethylbenzene-1-sulfonyl)-1H-1,2,4-triazole

C₁₁H₁₂N₄O₄SCAS 74257-00-4296.30 g/mol

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Properties

Molecular formula: C₁₁H₁₂N₄O₄S
Molar mass: 296.30 g/mol
Exact mass: 296.0579 Da
logP: 1.35Crippen estimate
Polar surface area: 108.0 Å²
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

74257-00-4

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-])C

InChIKey

SFYDWLYPIXHPML-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N4O4S/c1-7-4-8(2)10(9(3)5-7)20(18,19)14-6-12-11(13-14)15(16)17/h4-6H,1-3H3

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Names and synonyms

1 names

1-(Mesitylene-2-sulfonyl)-3-nitro-1,2,4-triazole

Work with 3-Nitro-1-(2,4,6-trimethylbenzene-1-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-(P-Toluenesulfonyl)-3-nitro-1,2,4-triazole77451-51-565 % similar 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole54230-59-051 % similar 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-imidazole50257-39-145 % similar Nitromesitylene603-71-444 % similar 2,4-Dimethyl-6-nitrophenol14452-34-739 % similar 2,4-Dimethyl-6-nitroaniline1635-84-339 % similar 4-Nitro-m-xylene89-87-238 % similar 1,3-Dimethyl-5-nitrobenzene99-12-736 % similar

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

Elsewhere

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