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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
123970
Molecular Scaffold
diT`@@qaReURkaZiZ`@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C1N=CNc2c[nH]nc12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-5-4(2-8-9-5)7-3-6-1/h2-3H,1H2,(H,6,7)(H,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JHOJYYBZRLTIAL-UHFFFAOYSA-N