Geometry & MOs

Info

ID:	301763
PubChem CID:	123094719
Reduced:	SO4N5H17C19 (1)
Stoich.:	AB4C5D17E19 (1)
Weight, g/mol:	401.071324
ΔH_f, kcal/mol:	38.45
Dipole, Da:	1.43
IP(EA), eV:	-9.25(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(4-chlorophenyl)-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=CC=C2C(=O)O)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations