Geometry & MOs

Info

ID:	126545
PubChem CID:	50967609
Reduced:	O2N4C17H20 (1)
Stoich.:	A2B4C17D20 (1)
Weight, g/mol:	326.141262
ΔH_f, kcal/mol:	-15.31
Dipole, Da:	6.18
IP(EA), eV:	-8.73(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

COC1=C(C=C2CCCC2=C1)CNCC(=O)NC3=NC=CN=C3

DOS

IR

Vibrations