Geometry & MOs

Info

ID:	41324
PubChem CID:	8145663
Reduced:	FS2N5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	403.130066
ΔH_f, kcal/mol:	70.17
Dipole, Da:	7.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853586
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)CC4=CC=CS4

DOS

IR

Vibrations