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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
26772
Molecular Scaffold
gKT@AdiVf@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
Cc1c(N)nc(C#N)[nH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-3-5(7)9-4(2-6)8-3/h7H2,1H3,(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QGLXPHYQNKYSRH-UHFFFAOYSA-N