Geometry & MOs

Info

ID:	41256
PubChem CID:	8145544
Reduced:	FO2N4C20H28 (1)
Stoich.:	AB2C4D20E28 (1)
Weight, g/mol:	403.130066
ΔH_f, kcal/mol:	-98.55
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757051
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations