Geometry & MOs

Info

ID:	154991
PubChem CID:	56314551
Reduced:	OSN7C24H25 (1)
Stoich.:	ABC7D24E25 (1)
Weight, g/mol:	452.289974
ΔH_f, kcal/mol:	102.59
Dipole, Da:	3.69
IP(EA), eV:	-8.39(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylpiperidin-1-yl)-2-[4-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NC=C(C=C2)CNC(=O)C3=CSC(=N3)C4=CN(N=C4)C5=CC=CC=C5

DOS

IR

Vibrations