Geometry & MOs

Info

ID:	301785
PubChem CID:	123095241
Reduced:	SN6O6H20C24 (1)
Stoich.:	AB6C6D20E24 (1)
Weight, g/mol:	487.167811
ΔH_f, kcal/mol:	79.86
Dipole, Da:	7.29
IP(EA), eV:	-9.27(-2.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C/C(=C\NN2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4)/C1=O)[N+](=O)[O-]

DOS

IR

Vibrations