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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
43887
Molecular Scaffold
dnG@@@RdfUpjYjjhr@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
N=C([C@@H]1NC2)N[C@]12C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-1-5-2-8-3(5)4(7)9-5/h3,8H,2H2,(H2,7,9)/t3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FQTHKEXIVVINCA-WUJLRWPWSA-N