Geometry & MOs

Info

ID:	322355
PubChem CID:	126669901
Reduced:	ClN2C12H17 (1)
Stoich.:	AB2C12D17 (1)
Weight, g/mol:	431.220036
ΔH_f, kcal/mol:	1.11
Dipole, Da:	1.59
IP(EA), eV:	-8.97(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@H]1CN[C@H](CN1)CC2=CC=C(C=C2)Cl

DOS

IR

Vibrations