Geometry & MOs

Info

ID:	370598
PubChem CID:	127339736
Reduced:	ON4C20H22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	348.173231
ΔH_f, kcal/mol:	33.32
Dipole, Da:	5.0
IP(EA), eV:	-9.15(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)C2CCN(CC2)C(=O)CC3=CC=CC4=C3N=CC=C4

DOS

IR

Vibrations