Geometry & MOs

Info

ID:	136454
PubChem CID:	52045690
Reduced:	ClFN3O3H15C18 (1)
Stoich.:	ABC3D3E15F18 (1)
Weight, g/mol:	297.068033
ΔH_f, kcal/mol:	-65.66
Dipole, Da:	5.28
IP(EA), eV:	-8.87(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations