John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=5D70Ti2sSeb SpectraBase Spectrum ID=111jh5RfQm5

(accessed ).
5-(1-ADAMANTYL)-4-(2,6-DICHLOROBENZYLIDENEAMINO)-2-[4-(3-TRIFLUOROMETHYLPHENYL)-1-PIPERAZINYLMETHYL)-1,2,4-TRIAZOLINE-3-THIONE
SpectraBase Compound ID 5D70Ti2sSeb
InChI InChI=1S/C31H33Cl2F3N6S/c32-26-5-2-6-27(33)25(26)18-37-42-28(30-15-20-11-21(16-30)13-22(12-20)17-30)38-41(29(42)43)19-39-7-9-40(10-8-39)24-4-1-3-23(14-24)31(34,35)36/h1-6,14,18,20-22H,7-13,15-17,19H2/b37-18+/t20-,21+,22-,30+
InChIKey IEMDHFPXOBGSDF-KVWXRQMKSA-N
Mol Weight 649.6 g/mol
Molecular Formula C31H33Cl2F3N6S
Exact Mass 648.181657 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 111jh5RfQm5
Name 5-(1-ADAMANTYL)-4-(2,6-DICHLOROBENZYLIDENEAMINO)-2-[4-(3-TRIFLUOROMETHYLPHENYL)-1-PIPERAZINYLMETHYL)-1,2,4-TRIAZOLINE-3-THIONE
Compound Number 7N
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H33Cl2F3N6S
InChI InChI=1S/C31H33Cl2F3N6S/c32-26-5-2-6-27(33)25(26)18-37-42-28(30-15-20-11-21(16-30)13-22(12-20)17-30)38-41(29(42)43)19-39-7-9-40(10-8-39)24-4-1-3-23(14-24)31(34,35)36/h1-6,14,18,20-22H,7-13,15-17,19H2/b37-18+/t20-,21+,22-,30+
InChIKey IEMDHFPXOBGSDF-KVWXRQMKSA-N
Literature Reference Author M.A.AL-OMAR,E.S.AL-ABDULLAH,I.A.SHEHATA,E.E.HABIB,T.M.IBRAHI M,A.A.EL-EMAM
Literature Reference Citation MOLECULES,15,2526(2010)
Literature Reference DOI 10.3390/molecules15042526
Molecular Weight 649.604 g/mol
Sample ID 70304
Solvent Unknown
SpectraBase Batch ID 1G1IwqqiCQk