Geometry & MOs

Info

ID:	86233
PubChem CID:	49883200
Reduced:	SN4O5C24H26 (1)
Stoich.:	AB4C5D24E26 (1)
Weight, g/mol:	489.081698
ΔH_f, kcal/mol:	-110.93
Dipole, Da:	5.87
IP(EA), eV:	-9.1(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-benzofuran-2-yl)ethanone

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations