Geometry & MOs

Info

ID:	136455
PubChem CID:	52045691
Reduced:	ClFO2N3C13H13 (1)
Stoich.:	ABC2D3E13F13 (1)
Weight, g/mol:	422.97855
ΔH_f, kcal/mol:	-64.19
Dipole, Da:	3.96
IP(EA), eV:	-10.25(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC(=O)C1=CN(N=N1)CC2=C(C=C(C=C2)F)Cl

DOS

IR

Vibrations