Geometry & MOs

Info

ID:	41443
PubChem CID:	8145894
Reduced:	ClO3N4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	-106.51
Dipole, Da:	4.11
IP(EA), eV:	-8.6(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CN3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations