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January 28, 2026
C3H5N5
Datos Químicos de C3H5N5
ID
21645
Molecular Scaffold
gF|@AjeJfmM@OxeP
Molecular Formula
C3H5N5
Elemental Composition %
C: 23.0769230769231%
H: 38.4615384615385%
O: 0%
N: 38.4615384615385%
Weight
111.108
Programa de Cálculo
G16
SMILES
NC1=CN=C([NH])N[N]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C3H6N5/c4-2-1-6-3(5)8-7-2/h1,5,7H,4H2,(H,6,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BTVLIFYQWOCZBS-UHFFFAOYSA-N