Geometry & MOs

Info

ID:	301351
PubChem CID:	123080491
Reduced:	ClSO4N5C23H26 (1)
Stoich.:	ABC4D5E23F26 (1)
Weight, g/mol:	503.139403
ΔH_f, kcal/mol:	22.27
Dipole, Da:	3.41
IP(EA), eV:	-8.91(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCCC)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations