Geometry & MOs

Info

ID:	347910
PubChem CID:	127272972
Reduced:	ON4C23H24 (1)
Stoich.:	AB4C23D24 (1)
Weight, g/mol:	381.252861
ΔH_f, kcal/mol:	36.8
Dipole, Da:	4.38
IP(EA), eV:	-9.2(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(C1)C(=CC=C2)C(=O)N3CCC(CC3)C4=NC(=NN4)C5=CC=CC=C5

DOS

IR

Vibrations