Geometry & MOs

Info

ID:	40468
PubChem CID:	8144190
Reduced:	ON2C12H15 (2)
Stoich.:	AB2C12D15 (2)
Weight, g/mol:	396.185807
ΔH_f, kcal/mol:	-42.63
Dipole, Da:	3.86
IP(EA), eV:	-8.48(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C[C@@]1(C(=O)N(C(=O)N1)CN2CCN(CC2)C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations