Geometry & MOs

Info

ID:	86297
PubChem CID:	49883943
Reduced:	SN2O2C11H12 (2)
Stoich.:	AB2C2D11E12 (2)
Weight, g/mol:	498.175933
ΔH_f, kcal/mol:	-51.97
Dipole, Da:	3.81
IP(EA), eV:	-8.57(-0.57)
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-(2,6-diethylphenyl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1OC)SC2=NN=C(N2CC=C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations