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January 28, 2026
C4H5N3
Datos Químicos de C4H5N3
ID
942
Molecular Scaffold
gFt@ATiTt@@@
Molecular Formula
C4H5N3
Elemental Composition %
C: 33.3333333333333%
H: 41.6666666666667%
O: 0%
N: 25%
Weight
95.1047
Programa de Cálculo
G16
SMILES
Nc1nccnc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XFTQRUTUGRCSGO-UHFFFAOYSA-N