Geometry & MOs

Info

ID:	86213
PubChem CID:	49882936
Reduced:	S2N3O3C22H25 (1)
Stoich.:	A2B3C3D22E25 (1)
Weight, g/mol:	455.097349
ΔH_f, kcal/mol:	-43.95
Dipole, Da:	9.42
IP(EA), eV:	-8.85(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-benzofuran-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SCC(=O)C3=CC=C(C=C3)C(C)C

DOS

IR

Vibrations