Geometry & MOs

Info

ID:	301274
PubChem CID:	123071394
Reduced:	FSO3N4C23H27 (1)
Stoich.:	ABC3D4E23F27 (1)
Weight, g/mol:	356.110711
ΔH_f, kcal/mol:	-48.2
Dipole, Da:	2.26
IP(EA), eV:	-8.7(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1OC)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)F)CC)OC

DOS

IR

Vibrations