Geometry & MOs

Info

ID:	41167
PubChem CID:	8145390
Reduced:	ClFSN5C19H20 (1)
Stoich.:	ABCD5E19F20 (1)
Weight, g/mol:	403.103373
ΔH_f, kcal/mol:	74.05
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825623
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)N(C=N2)C3=CC(=CC=C3)Cl)C4=CC=C(C=C4)F

DOS

IR

Vibrations