Geometry & MOs

Info

ID:	25713
PubChem CID:	629532
Reduced:	NiN2C26H32 (1)
Stoich.:	AB2C26D32 (1)
Weight, g/mol:	465.0536
ΔH_f, kcal/mol:	140.96
Dipole, Da:	1.19
IP(EA), eV:	-6.84(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-(4-ethyl-5-methyltriazol-2-yl)-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)chromen-2-one;hydroiodide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N=CC=NC2=C(C=CC=C2C)C.C1C[CH-][CH-]CC[CH-][CH-]1.[Ni]

DOS

IR

Vibrations