4-(Dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}but-3-en-2-one

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Systematic / IUPAC Name: (3E)-4-(Dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3-buten-2-one

ID: Reference3878

Other Names: 3-Buten-2-one, 4-(dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}-, (3E)-

Formula: C10H13F3N4OS

Spectral Data

4-(Dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}but-3-en-2-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 117
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/16/2016 10:07:53 AM
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Identificators

InChI InChI=1S/C10H13F3N4OS/c1-6(18)7(5-16(2)3)19-9-15-14-8(17(9)4)10(11,12)13/h5H,1-4H3/b7-5+
InChI Key DAADIOHTLFZICI-FNORWQNLSA-N
Canonical SMILES CC(=O)C(=CN(C)C)SC1=NN=C(N1C)C(F)(F)F
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Other Names 3-Buten-2-one, 4-(dimethylamino)-3-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}-, (3E)-

In Other Databases

ChemSpider 2026597
PubChem 2745112