Geometry & MOs

Info

ID:	77453
PubChem CID:	49635613
Reduced:	ClS2N3O3C13H20 (1)
Stoich.:	AB2C3D3E13F20 (1)
Weight, g/mol:	356.16306
ΔH_f, kcal/mol:	-112.28
Dipole, Da:	5.56
IP(EA), eV:	-9.36(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethylsulfonyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)N1CCN(CC1)C(=O)NCCC2=CC=C(S2)Cl

DOS

IR

Vibrations