Geometry & MOs

Info

ID:	349259
PubChem CID:	127275046
Reduced:	O2N5C19H25 (1)
Stoich.:	A2B5C19D25 (1)
Weight, g/mol:	381.252861
ΔH_f, kcal/mol:	-16.83
Dipole, Da:	3.18
IP(EA), eV:	-9.18(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCC1C2=NC(=NN2)C3=CC=CC=C3)CC(=O)N4CCOCC4

DOS

IR

Vibrations