Geometry & MOs

Info

ID:	156975
PubChem CID:	56404212
Reduced:	NSO5C22H25 (1)
Stoich.:	ABC5D22E25 (1)
Weight, g/mol:	443.235497
ΔH_f, kcal/mol:	-167.92
Dipole, Da:	3.66
IP(EA), eV:	-9.44(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC1C2OCCO2)C(=O)C3=CC=C(C=C3)CS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations