Geometry & MOs

Info

ID:	442805
PubChem CID:	135256291
Reduced:	O3N9C30H31 (1)
Stoich.:	A3B9C30D31 (1)
Weight, g/mol:	497.217538
ΔH_f, kcal/mol:	50.04
Dipole, Da:	6.4
IP(EA), eV:	-9.16(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC1C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)NC6CCOC6)CC(=O)O

DOS

IR

Vibrations