Geometry & MOs

Info

ID:	136451
PubChem CID:	52045687
Reduced:	BrClF2O2N3H11C17 (1)
Stoich.:	ABC2D2E3F11G17 (1)
Weight, g/mol:	359.083683
ΔH_f, kcal/mol:	-70.31
Dipole, Da:	3.73
IP(EA), eV:	-9.83(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenylethyl 1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1F)Cl)CN2C=C(N=N2)C(=O)OCC3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations