Geometry & MOs

Info

ID:	301770
PubChem CID:	123094738
Reduced:	SO4N6H16C18 (1)
Stoich.:	AB4C6D16E18 (1)
Weight, g/mol:	445.02081
ΔH_f, kcal/mol:	117.49
Dipole, Da:	9.27
IP(EA), eV:	-9.51(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations