Geometry & MOs

Info

ID:	446166
PubChem CID:	135272850
Reduced:	N5C12H17 (1)
Stoich.:	A5B12C17 (1)
Weight, g/mol:	466.234191
ΔH_f, kcal/mol:	83.21
Dipole, Da:	4.99
IP(EA), eV:	-8.68(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=CC=CC(=N2)CN=[N+]=[N-]

DOS

IR

Vibrations