Geometry & MOs

Info

ID:	40454
PubChem CID:	8144160
Reduced:	FSN5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	383.157995
ΔH_f, kcal/mol:	77.32
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808710
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations