Geometry & MOs

Info

ID:	41288
PubChem CID:	8145607
Reduced:	FSN5C23H27 (1)
Stoich.:	ABC5D23E27 (1)
Weight, g/mol:	423.189295
ΔH_f, kcal/mol:	96.12
Dipole, Da:	5.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761515
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=C(C=C5)F

DOS

IR

Vibrations