Geometry & MOs

Info

ID:	158497
PubChem CID:	56464087
Reduced:	O2N5C22H35 (1)
Stoich.:	A2B5C22D35 (1)
Weight, g/mol:	450.220181
ΔH_f, kcal/mol:	-81.31
Dipole, Da:	3.13
IP(EA), eV:	-8.56(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]acetamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC(C2=CC=CC=C2)NC(=O)CNC(=O)NCC3CCCC3

DOS

IR

Vibrations