Geometry & MOs

Info

ID:	86294
PubChem CID:	49883924
Reduced:	S2N3O4H19C20 (1)
Stoich.:	A2B3C4D19E20 (1)
Weight, g/mol:	470.144633
ΔH_f, kcal/mol:	-53.48
Dipole, Da:	7.94
IP(EA), eV:	-8.86(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC2=CC(=CC=C2)C(=O)O)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations