Geometry & MOs

Info

ID:	41394
PubChem CID:	8145801
Reduced:	ClO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	420.108341
ΔH_f, kcal/mol:	-16.33
Dipole, Da:	4.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758178
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@]1(C(=O)N(C(=O)N1)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations