Geometry & MOs

Info

ID:	301679
PubChem CID:	123091433
Reduced:	FSO4N5C21H22 (1)
Stoich.:	ABC4D5E21F22 (1)
Weight, g/mol:	396.178396
ΔH_f, kcal/mol:	1.76
Dipole, Da:	5.93
IP(EA), eV:	-9.3(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C\2/C=C(C(=O)C(=C2)OCC)[N+](=O)[O-])SCC3=CC(=CC=C3)F

DOS

IR

Vibrations