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1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-(phenylmethyl)-, bis[2-(4-chlorobenzoyl)hydrazide]
SpectraBase Compound ID 8TJkO2XWW6x
InChI InChI=1S/C25H19Cl2N7O4/c26-18-10-6-16(7-11-18)22(35)29-31-24(37)20-21(34(33-28-20)14-15-4-2-1-3-5-15)25(38)32-30-23(36)17-8-12-19(27)13-9-17/h1-13H,14H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKey NTGUKYHXIBRSGO-UHFFFAOYSA-N
Mol Weight 552.38 g/mol
Molecular Formula C25H19Cl2N7O4
Exact Mass 551.087558 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4nkOorcDms2
Name 1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-(phenylmethyl)-, bis[2-(4-chlorobenzoyl)hydrazide]
Comments Computed using HOSE algorithm
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Exact Mass 551.087557516 u
Formula C25H19Cl2N7O4
InChI InChI=1S/C25H19Cl2N7O4/c26-18-10-6-16(7-11-18)22(35)29-31-24(37)20-21(34(33-28-20)14-15-4-2-1-3-5-15)25(38)32-30-23(36)17-8-12-19(27)13-9-17/h1-13H,14H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKey NTGUKYHXIBRSGO-UHFFFAOYSA-N
Molecular Weight 552.378 g/mol
SMILES C1(=C(N=NN1CC=1C=CC=CC1)C(NNC(C=1C=CC(=CC1)Cl)=O)=O)C(NNC(C=1C=CC(=CC1)Cl)=O)=O