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N-{3-[2-(2-Chloro-acetylamino)-4,5, 6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-mercapto-[1,2,4]triazol-4-yl}-benzamide

View entire compound with spectra: 1 MS (GC)

N-{3-[2-(2-Chloro-acetylamino)-4,5, 6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-mercapto-[1,2,4]triazol-4-yl}-benzamide
SpectraBase Compound ID ICvr3RWKXpu
InChI InChI=1S/C20H20ClN5O2S2/c21-11-17(27)22-19-14(13-8-4-5-9-15(13)30-19)10-16-23-24-20(29)26(16)25-18(28)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,22,27)(H,24,29)(H,25,28)
InChIKey MXABJFXBEHROMU-UHFFFAOYSA-N
Mol Weight 461.99 g/mol
Molecular Formula C20H20ClN5O2S2
Exact Mass 461.074695 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KqwP5RM4ZD4
Name N-{3-[2-(2-Chloro-acetylamino)-4,5, 6,7-tetrahydro-benzo[b]thiophen-3-ylmethyl]-5-mercapto-[1,2,4]triazol-4-yl}-benzamide
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H20ClN5O2S2
InChI InChI=1S/C20H20ClN5O2S2/c21-11-17(27)22-19-14(13-8-4-5-9-15(13)30-19)10-16-23-24-20(29)26(16)25-18(28)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,22,27)(H,24,29)(H,25,28)
InChIKey MXABJFXBEHROMU-UHFFFAOYSA-N
Molecular Weight 461.986 g/mol
SMILES Sc1nnc([n]1NC(=O)c1ccccc1)Cc1c(sc2c1CCCC2)NC(=O)CCl
SPLASH splash10-004i-0022900000-655cbd5c51bdb792c20d
Source of Spectrum F2-46-2068-3E
Synonyms N-[3-[[2-[(2-chloro-1-oxoethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide N-[3-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide N-[3-[[2-(2-chloranylethanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
Wiley ID 1689590