Geometry & MOs

Info

ID:	41335
PubChem CID:	8145679
Reduced:	FSN6C21H26 (1)
Stoich.:	ABC6D21E26 (1)
Weight, g/mol:	412.184544
ΔH_f, kcal/mol:	75.53
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810988
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=NC=C4

DOS

IR

Vibrations