Geometry & MOs

Info

ID:	72655
PubChem CID:	48416404
Reduced:	SO2N6C20H26 (1)
Stoich.:	AB2C6D20E26 (1)
Weight, g/mol:	414.183795
ΔH_f, kcal/mol:	-33.64
Dipole, Da:	4.43
IP(EA), eV:	-8.82(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NNC(=S)N2CCC(=O)N3CCCC(C3)N4CCNC4=O

DOS

IR

Vibrations