Geometry & MOs

Info

ID:	301757
PubChem CID:	123094645
Reduced:	SN6O6C20H20 (1)
Stoich.:	AB6C6D20E20 (1)
Weight, g/mol:	455.162725
ΔH_f, kcal/mol:	44.13
Dipole, Da:	7.57
IP(EA), eV:	-9.26(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(2,4-diethoxyphenyl)-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)OC)OC)[N+](=O)[O-])SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations