Geometry & MOs

Info

ID:	41174
PubChem CID:	8145400
Reduced:	N3C28H41 (1)
Stoich.:	A3B28C41 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	73.5
Dipole, Da:	2.95
IP(EA), eV:	-8.07(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@]12CCCC[C@H]1CC[C@H]3[C@H]2CC[C@]\4([C@H]3CC/C4=N/N=C\C5=CC=C(C=C5)N(C)C)C

DOS

IR

Vibrations