Geometry & MOs

Info

ID:	318774
PubChem CID:	126653107
Reduced:	ON3C4H8 (1)
Stoich.:	AB3C4D8 (1)
Weight, g/mol:	393.09364
ΔH_f, kcal/mol:	23.08
Dipole, Da:	1.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776949
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]oxymethyl]benzoate

Drug info:

PubChemData

Smile

CCCC(=O)N=[N+]=N

DOS

IR

Vibrations