Geometry & MOs

Info

ID:	360408
PubChem CID:	127301053
Reduced:	ON4C22H26 (1)
Stoich.:	AB4C22D26 (1)
Weight, g/mol:	398.162187
ΔH_f, kcal/mol:	9.33
Dipole, Da:	2.77
IP(EA), eV:	-8.26(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CN(N=C1)C2CCCN(C2)C(=O)C3=CC=CC4=C3NC5=C4CCCC5

DOS

IR

Vibrations