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January 28, 2026
C4H5N5
Datos Químicos de C4H5N5
ID
127758
Molecular Scaffold
daf`@@aJyJUWB[fjiP@
Molecular Formula
C4H5N5
Elemental Composition %
C: 28.5714285714286%
H: 35.7142857142857%
O: 0%
N: 35.7142857142857%
Weight
123.119
Programa de Cálculo
G16
SMILES
Cn1nnc2c1cn[nH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H5N5/c1-9-3-2-5-6-4(3)7-8-9/h2H,1H3,(H,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HMRPQZORITXKLN-UHFFFAOYSA-N