Geometry & MOs

Info

ID:	301777
PubChem CID:	123094997
Reduced:	SN6O6C22H24 (1)
Stoich.:	AB6C6D22E24 (1)
Weight, g/mol:	533.07324
ΔH_f, kcal/mol:	36.52
Dipole, Da:	10.83
IP(EA), eV:	-9.41(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations