Geometry & MOs

Info

ID:	301765
PubChem CID:	123094727
Reduced:	BrSO4N5C22H24 (1)
Stoich.:	ABC4D5E22F24 (1)
Weight, g/mol:	517.178376
ΔH_f, kcal/mol:	36.49
Dipole, Da:	7.81
IP(EA), eV:	-9.32(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations