Geometry & MOs

Info

ID:	21433
PubChem CID:	588219
Reduced:	SN3O3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	359.130363
ΔH_f, kcal/mol:	-75.14
Dipole, Da:	4.82
IP(EA), eV:	-9.51(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-(5-phenyl-1H-1,2,4-triazol-3-yl) 2-(2-methyl-5-oxo-4-propyloxolan-2-yl)ethanethioate

Drug info:

PubChemData

Smile

CCCC1CC(OC1=O)(C)CC(=O)SC2=NNC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations