Geometry & MOs

Info

ID:	192341
PubChem CID:	78258441
Reduced:	Cl2N3O3H9C11 (1)
Stoich.:	A2B3C3D9E11 (1)
Weight, g/mol:	469.202185
ΔH_f, kcal/mol:	-117.85
Dipole, Da:	4.81
IP(EA), eV:	-9.52(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-benzyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl-dimethylazanium

Drug info:

PubChemData

Smile

C1C(NC(=O)NC1=O)C(=O)NC2=CC(=C(C=C2)Cl)Cl

DOS

IR

Vibrations