Geometry & MOs

Info

ID:	41195
PubChem CID:	8145436
Reduced:	F2O2N3H17C19 (1)
Stoich.:	A2B2C3D17E19 (1)
Weight, g/mol:	376.106591
ΔH_f, kcal/mol:	-87.9
Dipole, Da:	5.17
IP(EA), eV:	-8.47(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C3=C(C=C(C=C3)F)C(=O)C2=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations