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January 28, 2026
C4H3N5
Datos Químicos de C4H3N5
ID
129215
Molecular Scaffold
gOr@ACTiVKffP@
Molecular Formula
C4H3N5
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 0%
N: 41.6666666666667%
Weight
121.103
Programa de Cálculo
G16
SMILES
N=C1NN=CN=C1C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H3N5/c5-1-3-4(6)9-8-2-7-3/h2H,(H2,6,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GNQISODLQUTWID-UHFFFAOYSA-N