Geometry & MOs

Info

ID:	347915
PubChem CID:	127272977
Reduced:	ON6C20H22 (1)
Stoich.:	AB6C20D22 (1)
Weight, g/mol:	381.216475
ΔH_f, kcal/mol:	67.79
Dipole, Da:	3.94
IP(EA), eV:	-9.13(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CC2=C(C1)NN=C2C(=O)N3CCC(CC3)C4=NC(=NN4)C5=CC=CC=C5

DOS

IR

Vibrations