2-{[5-(tert-Butyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-nitrophenyl)ethan-1-one

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Systematic / IUPAC Name: 2-[(5-tert-Butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone

ID: Reference6016

Other Names: 2-{[5-(2-Methyl-2-propanyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-nitrophenyl)ethanone;
Ethanone, 2-{[5-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl]thio}-1-(4-nitrophenyl)-

Formula: C14H16N4O3S

Spectral Data

2-{[5-(tert-Butyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-nitrophenyl)ethan-1-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/18/2016 6:25:45 AM
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Identificators

InChI InChI=1S/C14H16N4O3S/c1-14(2,3)12-15-13(17-16-12)22-8-11(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,16,17)
InChI Key MNXKGKUODNPQSB-UHFFFAOYSA-N
Canonical SMILES
CAS
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Other Names 2-{[5-(2-Methyl-2-propanyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-nitrophenyl)ethanone;
Ethanone, 2-{[5-(1,1-dimethylethyl)-1H-1,2,4-triazol-3-yl]thio}-1-(4-nitrophenyl)-

In Other Databases

ChemSpider 2024598
PubChem 2743073