Geometry & MOs

Info

ID:	40910
PubChem CID:	8144943
Reduced:	BrN3H20C23 (1)
Stoich.:	AB3C20D23 (1)
Weight, g/mol:	413.164737
ΔH_f, kcal/mol:	102.05
Dipole, Da:	6.2
IP(EA), eV:	-8.41(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)[C@H]3CC(=NN3)C4=CC=C(C=C4)Br)C5=CC=CC=C51

DOS

IR

Vibrations