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January 28, 2026
C4H4N4
Datos Químicos de C4H4N4
ID
21020
Molecular Scaffold
gK@AbeKbuPC~Dlr@
Molecular Formula
C4H4N4
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 0%
N: 33.3333333333333%
Weight
108.104
Programa de Cálculo
G16
SMILES
CN1[N]C(C#N)=N[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N4/c1-8-3-6-4(2-5)7-8/h3H,1H3,(H,6,7)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PMCOWFIAFXXHNP-UHFFFAOYSA-N