Geometry & MOs

Info

ID:	41409
PubChem CID:	8145830
Reduced:	ClSN5C17H22 (1)
Stoich.:	ABC5D17E22 (1)
Weight, g/mol:	418.126848
ΔH_f, kcal/mol:	87.83
Dipole, Da:	6.65
IP(EA), eV:	-8.35(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC(=CC=C3)Cl)C4CC4

DOS

IR

Vibrations