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January 28, 2026
C4H4N4
Datos Químicos de C4H4N4
ID
21537
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C4H4N4
Elemental Composition %
C: 33.3333333333333%
H: 33.3333333333333%
O: 0%
N: 33.3333333333333%
Weight
108.104
Programa de Cálculo
G16
SMILES
Nc1c(C#N)[nH]nc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H4N4/c5-1-4-3(6)2-7-8-4/h2H,6H2,(H,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PKRKJRIVVOGXHM-UHFFFAOYSA-N