Geometry & MOs

Info

ID:	141254
PubChem CID:	52847735
Reduced:	S2O3N4C17H22 (1)
Stoich.:	A2B3C4D17E22 (1)
Weight, g/mol:	393.105508
ΔH_f, kcal/mol:	-64.07
Dipole, Da:	4.57
IP(EA), eV:	-8.62(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1CCN([C@H](C1)C2OCCO2)C(=O)CCN3C(=NNC3=S)C4=CC=CS4

DOS

IR

Vibrations