1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole

C₁₇H₂₅N₃O₂SCAS 54230-60-3335.47 g/mol

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Properties

Molecular formula: C₁₇H₂₅N₃O₂S
Molar mass: 335.47 g/mol
Exact mass: 335.1667 Da
logP: 3.89Crippen estimate
Polar surface area: 64.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

54230-60-3

SMILES

CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1

InChIKey

BKJMMUUBRUWPPQ-UHFFFAOYSA-N

InChI

InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3

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Names and synonyms

6 names

1H-1,2,4-Triazole, 1-[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]-
1-(2,4,6-Triisoprolylphenylsulfonyl)-1H-1,2,4-triazole
1-(2,4,6-Triisopropylphenylsulfonyl)-1H-1,2,4-triazole
1-[[2,4,6-Tris(isopropyl)phenyl]sulphonyl]-1H-1,2,4-triazole
1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole

Work with 1-[[2,4,6-Tris(1-methylethyl)phenyl]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-(2',4',6'-Triisopropylbenzenesulfonyl)imidazole50257-40-460 % similar 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole54230-59-052 % similar 2,4,6-Tris(1-methylethyl)benzenesulfonyl chloride6553-96-445 % similar 1-(4-Methylphenylsulfonyl)-1,2,4-triazole13578-51-344 % similar 2,4,6-Triisopropylbenzenesulphonohydrazide39085-59-143 % similar 2,4,6-Triisopropylbenzenesulfonyl azide36982-84-040 % similar 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole57777-84-137 % similar 1-Bromo-2,4,6-triisopropylbenzene21524-34-534 % similar

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

Same formula

Naratriptan121679-13-8 Almotriptan154323-57-6

Elsewhere

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