4-(2-{4-[3,5-Bis(trifluoromethyl)phenyl]-5-mercapto-4H-1,2,4-triazol-3-yl}ethyl)phenol

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Systematic / IUPAC Name: 4-[3,5-Bis(trifluoromethyl)phenyl]-5-[2-(4-hydroxyphenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

ID: Reference4273

Other Names: 4-(2-{4-[3,5-Bis(trifluoromethyl)phenyl]-5-mercapto-4H-1,2,4-triazol-3-yl}ethyl)phenol

Formula: C18H13F6N3OS

Spectral Data

4-(2-{4-[3,5-Bis(trifluoromethyl)phenyl]-5-mercapto-4H-1,2,4-triazol-3-yl}ethyl)phenol 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 3/18/2016 7:05:53 AM
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Identificators

InChI InChI=1S/C18H13F6N3OS/c19-17(20,21)11-7-12(18(22,23)24)9-13(8-11)27-15(25-26-16(27)29)6-3-10-1-4-14(28)5-2-10/h1-2,4-5,7-9,28H,3,6H2,(H,26,29)
InChI Key QEXDNHQSIWTMNH-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC=C1CCC2=NNC(=S)N2C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)O
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Other Names 4-(2-{4-[3,5-Bis(trifluoromethyl)phenyl]-5-mercapto-4H-1,2,4-triazol-3-yl}ethyl)phenol

In Other Databases

PubChem 2797302
ChemSpider 2076109