Geometry & MOs

Info

ID:	41604
PubChem CID:	8146476
Reduced:	SO3N4C20H28 (1)
Stoich.:	AB3C4D20E28 (1)
Weight, g/mol:	417.196037
ΔH_f, kcal/mol:	-79.47
Dipole, Da:	5.51
IP(EA), eV:	-8.08(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)CN2CCC[C@H](C2)C(=O)OCC)C3=CC=C(C=C3)OC

DOS

IR

Vibrations