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January 28, 2026
C4H3N5
Datos Químicos de C4H3N5
ID
128975
Molecular Scaffold
diV`@@aJEJUmInEjZe@@
Molecular Formula
C4H3N5
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 0%
N: 41.6666666666667%
Weight
121.103
Programa de Cálculo
G16
SMILES
C1=NC2=CNN=NC2=N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N5/c1-3-4(6-2-5-3)8-9-7-1/h1-2H,(H,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XZLIYCQRASOFQM-UHFFFAOYSA-N