Geometry & MOs

Info

ID:	301748
PubChem CID:	123094439
Reduced:	ClSO3N5H14C17 (1)
Stoich.:	ABC3D5E14F17 (1)
Weight, g/mol:	371.085224
ΔH_f, kcal/mol:	89.07
Dipole, Da:	5.35
IP(EA), eV:	-9.53(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)Cl)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations