Geometry & MOs

Info

ID:	41602
PubChem CID:	8146471
Reduced:	SO2N3C24H26 (1)
Stoich.:	AB2C3D24E26 (1)
Weight, g/mol:	405.196037
ΔH_f, kcal/mol:	32.88
Dipole, Da:	8.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.867801
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C[NH+](CC2=NC3=C(C(=CS3)C4=CC=CO4)C(=O)N2)C5CC5

DOS

IR

Vibrations