Geometry & MOs

Info

ID:	72612
PubChem CID:	48416360
Reduced:	FO3N4C17H21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	400.168145
ΔH_f, kcal/mol:	-154.11
Dipole, Da:	3.04
IP(EA), eV:	-9.46(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CNC(=O)C2=CC=C(C=C2)F)N3CCNC3=O

DOS

IR

Vibrations