Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C5H6N4
Datos Químicos de C5H6N4
ID
130061
Molecular Scaffold
gKT@ADiYi@@
Molecular Formula
C5H6N4
Elemental Composition %
C: 33.3333333333333%
H: 40%
O: 0%
N: 26.6666666666667%
Weight
122.131
Programa de Cálculo
G16
SMILES
Nc1nn(CC#N)cc1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6N4/c6-2-4-9-3-1-5(7)8-9/h1,3H,4H2,(H2,7,8)
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
IJHPTDNLLKXCTL-UHFFFAOYSA-N