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2-[(4-Benzhydrylpiperazin-1-yl)methyl]-5-benzyl-4-methyl-1,2,4-triazole-3-thione

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2-[(4-Benzhydrylpiperazin-1-yl)methyl]-5-benzyl-4-methyl-1,2,4-triazole-3-thione
SpectraBase Compound ID L7zgPnDAL0K
InChI InChI=1S/C28H31N5S/c1-30-26(21-23-11-5-2-6-12-23)29-33(28(30)34)22-31-17-19-32(20-18-31)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-22H2,1H3
InChIKey RVLLGVCEKVAYHL-UHFFFAOYSA-N
Mol Weight 469.65 g/mol
Molecular Formula C28H31N5S
Exact Mass 469.230017 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8RPLeGKbSCV
Name 2-[(4-Benzhydrylpiperazin-1-yl)methyl]-5-benzyl-4-methyl-1,2,4-triazole-3-thione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 469.230017192 u
Formula C28H31N5S
InChI InChI=1S/C28H31N5S/c1-30-26(21-23-11-5-2-6-12-23)29-33(28(30)34)22-31-17-19-32(20-18-31)27(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,27H,17-22H2,1H3
InChIKey RVLLGVCEKVAYHL-UHFFFAOYSA-N
Molecular Weight 469.651 g/mol
SMILES C1=CC=C(C(N2CCN(CN3C(N(C)C(=N3)CC3=CC=CC=C3)=S)CC2)C2=CC=CC=C2)C=C1