Geometry & MOs

Info

ID:	301769
PubChem CID:	123094736
Reduced:	SO2N5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	412.095374
ΔH_f, kcal/mol:	111.58
Dipole, Da:	10.86
IP(EA), eV:	-9.02(-1.44)
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-(4-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations