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4-((E)-((1E,3E,5E)-7-amino-3-mercapto-5-(piperidin-1-yl)-2H-1,2,4-triazepin-6-yl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

View entire compound with spectra: 1 MS (GC)

4-((E)-((1E,3E,5E)-7-amino-3-mercapto-5-(piperidin-1-yl)-2H-1,2,4-triazepin-6-yl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
SpectraBase Compound ID Iwr9ASAxOHL
InChI InChI=1S/C20H25N9OS/c1-13-15(19(30)29(27(13)2)14-9-5-3-6-10-14)23-24-16-17(21)25-26-20(31)22-18(16)28-11-7-4-8-12-28/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H2,21,25)(H2,22,26,31)/b24-23+
InChIKey LCJZVTPVKPFVFP-WCWDXBQESA-N
Mol Weight 439.54 g/mol
Molecular Formula C20H25N9OS
Exact Mass 439.190278 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IYvtsf5v1fx
Name 4-((E)-((1E,3E,5E)-7-amino-3-mercapto-5-(piperidin-1-yl)-2H-1,2,4-triazepin-6-yl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H25N9OS
InChI InChI=1S/C20H25N9OS/c1-13-15(19(30)29(27(13)2)14-9-5-3-6-10-14)23-24-16-17(21)25-26-20(31)22-18(16)28-11-7-4-8-12-28/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H2,21,25)(H2,22,26,31)/b24-23+
InChIKey LCJZVTPVKPFVFP-WCWDXBQESA-N
Molecular Weight 439.542 g/mol
SMILES SC1=NC(=C(C(=NN1)N)\N=N\C=1C(N(c2ccccc2)N(C1C)C)=O)N1CCCCC1
SPLASH splash10-0a4i-9210000000-19f3a438fe39634f9cb6
Source of Spectrum Y-51-1701-7
Synonyms (E)-4-((7-amino-3-mercapto-5-(piperidin-1-yl)-2H-1,2,4-triazepin-6-yl)diazenyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Wiley ID 1741642