Geometry & MOs

Info

ID:	446178
PubChem CID:	135272978
Reduced:	ON7H33C34 (1)
Stoich.:	AB7C33D34 (1)
Weight, g/mol:	515.206973
ΔH_f, kcal/mol:	145.05
Dipole, Da:	6.93
IP(EA), eV:	-8.77(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-(3-cyanophenyl)-4-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]pyridin-2-yl]-2-phenoxyacetamide

Drug info:

PubChemData

Smile

COC[C@H](C1=CC=CC=C1)NC2=CC(=CC(=N2)C3=CC=CC(=C3)C#N)C4=CN(N=N4)CC5=NC(=CC=C5)C6CCCC6

DOS

IR

Vibrations