Geometry & MOs

Info

ID:	442725
PubChem CID:	135255990
Reduced:	ON9C19H21 (1)
Stoich.:	AB9C19D21 (1)
Weight, g/mol:	466.222957
ΔH_f, kcal/mol:	120.9
Dipole, Da:	3.58
IP(EA), eV:	-9.0(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-[cyclopentyl(methoxy)methyl]pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC=CN=C1C2=CC(=NC(=N2)N)/C(=N/N)/C=NCC3=NC(=CC=C3)COC

DOS

IR

Vibrations