Geometry & MOs

Info

ID:	145042
PubChem CID:	53451937
Reduced:	SO3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	326.120132
ΔH_f, kcal/mol:	-39.43
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.039329
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-2-ethylidene-7-[(4-methylsulfanylphenyl)methylidene]-1H-imidazo[1,2-b][1,2,4]triazin-6-one

Drug info:

PubChemData

Smile

CC1=C(C(=[NH+]C2=C1SC3=C2C(CC(=O)N3)C4=C(C=CC(=C4)OC)OC)N)C#N

DOS

IR

Vibrations