Geometry & MOs

Info

ID:	301247
PubChem CID:	123071367
Reduced:	FSO2N5H14C17 (1)
Stoich.:	ABC2D5E14F17 (1)
Weight, g/mol:	371.085224
ΔH_f, kcal/mol:	81.44
Dipole, Da:	6.27
IP(EA), eV:	-8.89(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=CC=C2[N+](=O)[O-])SCC3=CC=C(C=C3)F

DOS

IR

Vibrations