Geometry & MOs

Info

ID:	74177
PubChem CID:	48421552
Reduced:	ON8C21H32 (1)
Stoich.:	AB8C21D32 (1)
Weight, g/mol:	398.254258
ΔH_f, kcal/mol:	42.78
Dipole, Da:	11.52
IP(EA), eV:	-8.5(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-methylpiperazin-1-yl)ethyl]-N-[6-(1,2,4-triazol-1-yl)pyridin-3-yl]piperidine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN=N2)NC(=O)N3CCC(CC3)CCN4CCN(CC4)C

DOS

IR

Vibrations