Geometry & MOs

Info

ID:	126524
PubChem CID:	50967144
Reduced:	ClN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	309.195346
ΔH_f, kcal/mol:	-91.67
Dipole, Da:	5.64
IP(EA), eV:	-8.34(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-ethyl-5-propan-2-ylpyrazol-3-yl)-5-(2-phenylethyl)-1H-1,2,4-triazole

Drug info:

PubChemData

Smile

CCCCC(=O)NC1=C(C=CC(=C1)NC(=O)C2=C(C=NC=C2)Cl)OC

DOS

IR

Vibrations