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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
29328
Molecular Scaffold
gKX@@eKcRp@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
Nc1c[nH]c(C#N)c1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-1-4-5(8)3(7)2-9-4/h2,9H,7-8H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YSMQPCYOKPRZMO-UHFFFAOYSA-N