Geometry & MOs

Info

ID:	398297
PubChem CID:	135032698
Reduced:	FO2N3H20C24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	458.15902
ΔH_f, kcal/mol:	14.08
Dipole, Da:	7.47
IP(EA), eV:	-9.11(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2,5-dimethoxyphenyl)triazol-2-yl]-3-(4-nitrophenyl)-1-phenylpropan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CC(C2=CC=CC=C2)N3N=CC(=N3)C4=CC(=CC=C4)F

DOS

IR

Vibrations