Geometry & MOs

Info

ID:	302670
PubChem CID:	124391895
Reduced:	BrClN3O6H13C17 (1)
Stoich.:	ABC3D6E13F17 (1)
Weight, g/mol:	527.202482
ΔH_f, kcal/mol:	-94.37
Dipole, Da:	6.45
IP(EA), eV:	-9.75(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CC(=O)N/N=C/C2=CC(=C(C(=C2)Br)OCC(=O)O)Cl)[N+](=O)[O-]

DOS

IR

Vibrations