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January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
123644
Molecular Scaffold
dit`@@aARemInxVjjZQir@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
C1n2nncc2[C@@H]2N[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c1-4-5-3(7-5)2-9(4)8-6-1/h1,3,5,7H,2H2/t3-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NTVGXFFSHJLHEE-WUJLRWPWSA-N