Geometry & MOs

Info

ID:	158228
PubChem CID:	56463194
Reduced:	O2N3C26H33 (1)
Stoich.:	A2B3C26D33 (1)
Weight, g/mol:	464.235831
ΔH_f, kcal/mol:	-50.13
Dipole, Da:	2.94
IP(EA), eV:	-8.26(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]acetamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)CCC(=O)C3=CC4=C(CCC4)C=C3

DOS

IR

Vibrations