Geometry & MOs

Info

ID:	86089
PubChem CID:	49881767
Reduced:	BrS2N3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	522.095096
ΔH_f, kcal/mol:	93.36
Dipole, Da:	6.04
IP(EA), eV:	-9.18(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-benzoyl-4-chlorophenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)CSC3=CC=CC=C3

DOS

IR

Vibrations