Geometry & MOs

Info

ID:	133187
PubChem CID:	51489120
Reduced:	S2O3N5C17H23 (1)
Stoich.:	A2B3C5D17E23 (1)
Weight, g/mol:	409.124232
ΔH_f, kcal/mol:	-49.7
Dipole, Da:	4.83
IP(EA), eV:	-8.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(2S)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)C(=O)[C@@H](C)SC2=NN=C(N2N)C3=CC=CS3

DOS

IR

Vibrations