Geometry & MOs

Info

ID:	40867
PubChem CID:	8144868
Reduced:	N2O4C23H24 (1)
Stoich.:	A2B4C23D24 (1)
Weight, g/mol:	381.1152
ΔH_f, kcal/mol:	-88.99
Dipole, Da:	7.22
IP(EA), eV:	-8.72(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCC1CC2=CC=CC=C2)CN3C4=CC5=C(C=C4C(=O)C3=O)OCCO5

DOS

IR

Vibrations