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January 28, 2026
C3H4N6
Datos Químicos de C3H4N6
ID
130100
Molecular Scaffold
daf`@@cJyJYTj[ijY`@
Molecular Formula
C3H4N6
Elemental Composition %
C: 23.0769230769231%
H: 30.7692307692308%
O: 0%
N: 46.1538461538462%
Weight
124.107
Programa de Cálculo
G16
SMILES
Nc1nn2nc[nH]c2n1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H4N6/c4-2-7-3-5-1-6-9(3)8-2/h1H,(H3,4,5,6,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KZNKOTNZIUVUJY-UHFFFAOYSA-N