Geometry & MOs

Info

ID:	301267
PubChem CID:	123071387
Reduced:	FSO2N4C23H27 (1)
Stoich.:	ABC2D4E23F27 (1)
Weight, g/mol:	473.204945
ΔH_f, kcal/mol:	-12.98
Dipole, Da:	8.38
IP(EA), eV:	-8.63(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-ethyl-4-[(Z)-[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]aniline

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)F)CC)OCC

DOS

IR

Vibrations