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January 28, 2026
C5H4N4
Datos Químicos de C5H4N4
ID
123527
Molecular Scaffold
diT`@@InReURkaZff`ABIgH
Molecular Formula
C5H4N4
Elemental Composition %
C: 38.4615384615385%
H: 30.7692307692308%
O: 0%
N: 30.7692307692308%
Weight
120.115
Programa de Cálculo
G16
SMILES
[CH]1N=CC=C2N1N=C[N]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N4/c1-2-6-4-9-5(1)7-3-8-9/h1-4H,(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IEOYCCWSASTLRG-UHFFFAOYSA-N