Geometry & MOs

Info

ID:	56405
PubChem CID:	17425342
Reduced:	ClSO2N4C24H29 (1)
Stoich.:	ABC2D4E24F29 (1)
Weight, g/mol:	432.17506
ΔH_f, kcal/mol:	-45.91
Dipole, Da:	3.89
IP(EA), eV:	-8.91(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1CCN(C2=CC=CC=C2S1)C(=O)CN3CCN(CC3)CC(=O)NC4=CC=CC=C4Cl

DOS

IR

Vibrations