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January 28, 2026
C4H3N5
Datos Químicos de C4H3N5
ID
129007
Molecular Scaffold
diV`@@`fEJVUinFZje@G|IfD`
Molecular Formula
C4H3N5
Elemental Composition %
C: 33.3333333333333%
H: 25%
O: 0%
N: 41.6666666666667%
Weight
121.103
Programa de Cálculo
G16
SMILES
[CH]1N=C2N=C[N]C2=NN1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N5/c1-5-3-4(6-1)9-8-2-7-3/h1-2,8H,(H,5,6,7,9)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QPVWMAAKHHKKIR-UHFFFAOYSA-N