Geometry & MOs

Info

ID:	301776
PubChem CID:	123094961
Reduced:	SO2N6C24H30 (1)
Stoich.:	AB2C6D24E30 (1)
Weight, g/mol:	500.147804
ΔH_f, kcal/mol:	97.96
Dipole, Da:	15.08
IP(EA), eV:	-8.64(-1.35)
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-(3,4-dimethoxy-5-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations