Geometry & MOs

Info

ID:	72615
PubChem CID:	48416363
Reduced:	SO3N6C19H24 (1)
Stoich.:	AB3C6D19E24 (1)
Weight, g/mol:	406.124566
ΔH_f, kcal/mol:	-55.1
Dipole, Da:	4.51
IP(EA), eV:	-8.4(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)N3CCCC(C3)N4CCNC4=O

DOS

IR

Vibrations