Geometry & MOs

Info

ID:	301678
PubChem CID:	123091421
Reduced:	FSO4N5C20H20 (1)
Stoich.:	ABC4D5E20F20 (1)
Weight, g/mol:	459.137654
ΔH_f, kcal/mol:	-6.72
Dipole, Da:	5.2
IP(EA), eV:	-8.88(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-2-ethoxy-4-[[[3-[(3-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]amino]methylidene]-6-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2[N+](=O)[O-])OC)O)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations