Geometry & MOs

Info

ID:	192977
PubChem CID:	78330616
Reduced:	S2N3O3C25H25 (1)
Stoich.:	A2B3C3D25E25 (1)
Weight, g/mol:	446.165558
ΔH_f, kcal/mol:	-30.5
Dipole, Da:	6.05
IP(EA), eV:	-8.53(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenyl-1,2,4-triazolidin-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)CSC3=NC(=O)C4C5=C(CCCC5)SC4=N3

DOS

IR

Vibrations