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1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(1-benzotriazolylmethyl)-4-triazolecarboxylic acid ethyl ester

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1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(1-benzotriazolylmethyl)-4-triazolecarboxylic acid ethyl ester
SpectraBase Compound ID IgRa4HK0R9
InChI InChI=1S/C14H13N9O3/c1-2-25-14(24)11-10(23(21-17-11)13-12(15)18-26-19-13)7-22-9-6-4-3-5-8(9)16-20-22/h3-6H,2,7H2,1H3,(H2,15,18)
InChIKey YQTGFLMULQDSMU-UHFFFAOYSA-N
Mol Weight 355.32 g/mol
Molecular Formula C14H13N9O3
Exact Mass 355.114135 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E5cU6RPU04E
Name 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(1-benzotriazolylmethyl)-4-triazolecarboxylic acid ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 355.114135312 u
Formula C14H13N9O3
InChI InChI=1S/C14H13N9O3/c1-2-25-14(24)11-10(23(21-17-11)13-12(15)18-26-19-13)7-22-9-6-4-3-5-8(9)16-20-22/h3-6H,2,7H2,1H3,(H2,15,18)
InChIKey YQTGFLMULQDSMU-UHFFFAOYSA-N
Molecular Weight 355.318 g/mol
SMILES C=1C=CC=2N(CC=3N(C=4C(=NON4)N)N=NC3C(=O)OCC)N=NC2C1