Geometry & MOs

Info

ID:	145745
PubChem CID:	53586425
Reduced:	ClN3O3C15H22 (1)
Stoich.:	AB3C3D15E22 (1)
Weight, g/mol:	332.134068
ΔH_f, kcal/mol:	-113.73
Dipole, Da:	4.53
IP(EA), eV:	-8.05(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-butylsulfonylpiperidin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

COCCNC(=O)NC1CCN(C1)C2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations