Geometry & MOs

Info

ID:	41494
PubChem CID:	8145969
Reduced:	O2N3H19C27 (1)
Stoich.:	A2B3C19D27 (1)
Weight, g/mol:	381.1152
ΔH_f, kcal/mol:	62.48
Dipole, Da:	2.61
IP(EA), eV:	-8.64(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)NC(=O)C(=O)N/N=C\C3=C4C=CC=CC4=CC5=CC=CC=C53

DOS

IR

Vibrations