Geometry & MOs

Info

ID:	322348
PubChem CID:	126669870
Reduced:	IOH2C3N3 (1)
Stoich.:	ABC2D3E3 (1)
Weight, g/mol:	390.193487
ΔH_f, kcal/mol:	52.58
Dipole, Da:	6.17
IP(EA), eV:	-10.26(-3.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

Drug info:

PubChemData

Smile

C1=NC(=NN1I)C=O

DOS

IR

Vibrations