Geometry & MOs

Info

ID:	41279
PubChem CID:	8145596
Reduced:	FSN5C17H23 (1)
Stoich.:	ABC5D17E23 (1)
Weight, g/mol:	347.157995
ΔH_f, kcal/mol:	65.17
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801879
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)C4CC4

DOS

IR

Vibrations