Geometry & MOs

Info

ID:	370496
PubChem CID:	127339034
Reduced:	ClN3O3C19H20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	341.221561
ΔH_f, kcal/mol:	-53.6
Dipole, Da:	6.41
IP(EA), eV:	-9.52(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-1-(4-methyl-2-propan-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=NO2)C(=O)N3CCN(C(=O)C3)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations