Geometry & MOs

Info

ID:	128420
PubChem CID:	51043243
Reduced:	ClN3O3C20H20 (1)
Stoich.:	AB3C3D20E20 (1)
Weight, g/mol:	340.109089
ΔH_f, kcal/mol:	-88.99
Dipole, Da:	1.99
IP(EA), eV:	-9.0(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-chloroanilino)methyl]-2-[(E)-3-phenylprop-2-enyl]-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC(C)N1C2=CC=CC=C2C(C1=O)NC(=O)C(=O)NCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations