Geometry & MOs

Info

ID:	41569
PubChem CID:	8146349
Reduced:	SO2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	388.052752
ΔH_f, kcal/mol:	-23.87
Dipole, Da:	2.42
IP(EA), eV:	-8.55(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

C/C(=N/NC(=O)[C@@H](CCSC)NC(=O)C1=CC=CC=C1)/CC2=CC=CC=C2

DOS

IR

Vibrations