Geometry & MOs

Info

ID:	301640
PubChem CID:	123089865
Reduced:	SCl2O4N5C21H21 (1)
Stoich.:	AB2C4D5E21F21 (1)
Weight, g/mol:	495.053481
ΔH_f, kcal/mol:	24.65
Dipole, Da:	7.48
IP(EA), eV:	-9.15(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1OCC)/C=N\N2C=NN=C2SCC3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations