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January 28, 2026
C3H4N4
Datos Químicos de C3H4N4
ID
948
Molecular Scaffold
gF|@AbeJfkS@OxaP
Molecular Formula
C3H4N4
Elemental Composition %
C: 27.2727272727273%
H: 36.3636363636364%
O: 0%
N: 36.3636363636364%
Weight
96.0928
Programa de Cálculo
G16
SMILES
NC1=N=CN=C[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H5N4/c4-3-6-1-5-2-7-3/h1-2H,4H2,(H,5,6)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XJXAXYTTZHFOGP-UHFFFAOYSA-N