Geometry & MOs

Info

ID:	441706
PubChem CID:	135241512
Reduced:	IO3N8C29H29 (1)
Stoich.:	AB3C8D29E29 (1)
Weight, g/mol:	538.07265
ΔH_f, kcal/mol:	70.66
Dipole, Da:	2.31
IP(EA), eV:	-9.44(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-amino-6-[1-[[6-(1-methoxyethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-3-iodobenzonitrile

Drug info:

PubChemData

Smile

COCC(=O)NC1=NC(=CC(=N1)C2=C(C=CC=C2I)C#N)C3=CN(N=N3)CC4=NC(=CC=C4)COCC5CCCC5

DOS

IR

Vibrations