Geometry & MOs

Info

ID:	393667
PubChem CID:	135021455
Reduced:	N2O4H14C17 (1)
Stoich.:	A2B4C14D17 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	-5.16
Dipole, Da:	8.55
IP(EA), eV:	-9.86(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]acetate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[N+](=O)[O-])C(CC(=O)C2=CC=CC=C2)C#N

DOS

IR

Vibrations