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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
28837
Molecular Scaffold
gOt@@tiUkei`G|Rx
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
NC1=CN=CC([NH])=N[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-4-1-8-3-5(7)9-2-4/h1-3,7H,6H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FMYDSPZTGMEEPF-UHFFFAOYSA-N