Geometry & MOs

Info

ID:	268437
PubChem CID:	103599360
Reduced:	ClN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	411.136511
ΔH_f, kcal/mol:	-63.74
Dipole, Da:	5.34
IP(EA), eV:	-8.64(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(2-nitrophenyl)thiophen-2-yl]-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1Cl)C=CC(=O)NCCC2=NC(=NN2)C3=CC=CO3)OC

DOS

IR

Vibrations