Geometry & MOs

Info

ID:	175622
PubChem CID:	75929041
Reduced:	FO2N4C23H26 (1)
Stoich.:	AB2C4D23E26 (1)
Weight, g/mol:	449.206304
ΔH_f, kcal/mol:	-48.3
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755152
Charge, e:	0

Chem-info

IUPAC name:

N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=CC=C1F)[NH+]2CCC(CC2)C(=O)NC3=CC=CC(=C3)C#N

DOS

IR

Vibrations