Geometry & MOs

Info

ID:	158459
PubChem CID:	56463701
Reduced:	OSN6C26H34 (1)
Stoich.:	ABC6D26E34 (1)
Weight, g/mol:	470.165558
ΔH_f, kcal/mol:	46.4
Dipole, Da:	4.23
IP(EA), eV:	-8.28(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]acetamide

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N2C=NN=C2SCC(=O)NC(CN3CCN(CC3)C)C4=CC=CC=C4

DOS

IR

Vibrations