1-[4-amino-6-(N-phenylanilino)-1,3,5-triazin-2-yl]-5-methyl-4-triazolecarboxylic acid ethyl ester

SpectraBase Compound ID	CVUkVSxi04a
InChI	InChI=1S/C21H20N8O2/c1-3-31-18(30)17-14(2)29(27-26-17)21-24-19(22)23-20(25-21)28(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKey	PEQWZHZSUAKUNL-UHFFFAOYSA-N Google Search
Mol Weight	416.45 g/mol
Molecular Formula	C21H20N8O2
Exact Mass	416.170922 g/mol

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SpectraBase Spectrum ID	H5BKlBXAdTr
Name	1-[4-Amino-6-(N-phenylanilino)-1,3,5-triazin-2-yl]-5-methyl-4-triazolecarboxylic acid ethyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	416.170921914 u
Formula	C21H20N8O2
InChI	InChI=1S/C21H20N8O2/c1-3-31-18(30)17-14(2)29(27-26-17)21-24-19(22)23-20(25-21)28(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H2,22,23,24,25)
InChIKey	PEQWZHZSUAKUNL-UHFFFAOYSA-N
Molecular Weight	416.445 g/mol
SMILES	C=1C=CC(N(C2=NC(N3N=NC(=C3C)C(=O)OCC)=NC(=N2)N)C2=CC=CC=C2)=CC1