Geometry & MOs

Info

ID:	41410
PubChem CID:	8145832
Reduced:	ClFSN5C20H22 (1)
Stoich.:	ABCD5E20F22 (1)
Weight, g/mol:	417.119023
ΔH_f, kcal/mol:	66.56
Dipole, Da:	7.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803032
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4F

DOS

IR

Vibrations