Geometry & MOs

Info

ID:	73867
PubChem CID:	48420857
Reduced:	ClO3N5H18C20 (1)
Stoich.:	AB3C5D18E20 (1)
Weight, g/mol:	396.098918
ΔH_f, kcal/mol:	22.79
Dipole, Da:	3.52
IP(EA), eV:	-9.95(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-[4-(cyanomethyl)phenoxy]acetate

Drug info:

PubChemData

Smile

CCCC1=NOC2=C1C=C(C=N2)C(=O)OC(CN3C=NC=N3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations