Geometry & MOs

Info

ID:	158402
PubChem CID:	56463571
Reduced:	O3N5C21H31 (1)
Stoich.:	A3B5C21D31 (1)
Weight, g/mol:	464.235831
ΔH_f, kcal/mol:	-93.86
Dipole, Da:	2.17
IP(EA), eV:	-8.65(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1CCN(C(=O)C1=O)CC(=O)NC(CN2CCN(CC2)C)C3=CC=CC=C3

DOS

IR

Vibrations