Geometry & MOs

Info

ID:	301684
PubChem CID:	123091618
Reduced:	FSCl2N4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	507.137654
ΔH_f, kcal/mol:	50.7
Dipole, Da:	4.9
IP(EA), eV:	-8.83(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C=C(C=C2)Cl)Cl)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations