Geometry & MOs

Info

ID:	301780
PubChem CID:	123095083
Reduced:	SO4N6C20H20 (1)
Stoich.:	AB4C6D20E20 (1)
Weight, g/mol:	385.120861
ΔH_f, kcal/mol:	107.81
Dipole, Da:	7.62
IP(EA), eV:	-9.44(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations