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January 28, 2026
C4H5N5
Datos Químicos de C4H5N5
ID
127497
Molecular Scaffold
gK@ABeKcMH@
Molecular Formula
C4H5N5
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 0%
N: 35.7142857142857%
Weight
123.119
Programa de Cálculo
G16
SMILES
Cn1nc(C#N)nc1N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N5/c1-9-4(6)7-3(2-5)8-9/h1H3,(H2,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XIYLDPNSVOXTGH-UHFFFAOYSA-N