Geometry & MOs

Info

ID:	136450
PubChem CID:	52045686
Reduced:	ClFO2N4H12C18 (1)
Stoich.:	ABC2D4E12F18 (1)
Weight, g/mol:	440.96912
ΔH_f, kcal/mol:	4.28
Dipole, Da:	6.01
IP(EA), eV:	-10.08(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C#N)COC(=O)C2=CN(N=N2)CC3=C(C=C(C=C3)F)Cl

DOS

IR

Vibrations