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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
128974
Molecular Scaffold
diT`@@qnRfUjyaZff`ABXgH
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
C1=C2[N]C=CN=C2[N]N1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-2-7-5-4(6-1)3-8-9-5/h1-3,6H,(H2,7,8,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CUDRKWDHDTVIOY-UHFFFAOYSA-N