Geometry & MOs

Info

ID:	301772
PubChem CID:	123094742
Reduced:	SO4N5C19H19 (1)
Stoich.:	AB4C5D19E19 (1)
Weight, g/mol:	448.168145
ΔH_f, kcal/mol:	55.47
Dipole, Da:	6.54
IP(EA), eV:	-9.08(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)OC)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations