Geometry & MOs

Info

ID:	73854
PubChem CID:	48420743
Reduced:	ClN3O3C20H20 (1)
Stoich.:	AB3C3D20E20 (1)
Weight, g/mol:	386.078183
ΔH_f, kcal/mol:	-44.06
Dipole, Da:	3.15
IP(EA), eV:	-9.1(-0.77)
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-nitrophenyl)acetate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)OCC(=O)OC(CN2C=NC=N2)C3=CC=C(C=C3)Cl)C

DOS

IR

Vibrations