Geometry & MOs

Info

ID:	446171
PubChem CID:	135272928
Reduced:	ON8C25H26 (1)
Stoich.:	AB8C25D26 (1)
Weight, g/mol:	440.207307
ΔH_f, kcal/mol:	112.93
Dipole, Da:	6.51
IP(EA), eV:	-9.02(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]-2-(2-methoxyethylamino)pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)NCC(C)(C)O

DOS

IR

Vibrations