Geometry & MOs

Info

ID:	365834
PubChem CID:	127318774
Reduced:	ON2C9H14 (2)
Stoich.:	AB2C9D14 (2)
Weight, g/mol:	398.162187
ΔH_f, kcal/mol:	-83.58
Dipole, Da:	3.29
IP(EA), eV:	-9.46(0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[2-(1H-pyrazol-4-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)NCCC(=O)N2CCCCC2C3=CNN=C3

DOS

IR

Vibrations