Geometry & MOs

Info

ID:	40474
PubChem CID:	8144198
Reduced:	ClNO2C15H16 (1)
Stoich.:	ABC2D15E16 (1)
Weight, g/mol:	410.201457
ΔH_f, kcal/mol:	-48.52
Dipole, Da:	7.44
IP(EA), eV:	-9.21(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-ethyl-5-(4-methoxyphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@@]12CN([C@@H](CC1=C(C(=O)O2)Cl)C3=CC=CC=C3)C

DOS

IR

Vibrations