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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
127797
Molecular Scaffold
gK@ADeKbuH@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
Cn1nncc1CC#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-9-5(2-3-6)4-7-8-9/h4H,2H2,1H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UTJBXDHVWAMAEX-UHFFFAOYSA-N