Geometry & MOs

Info

ID:	77926
PubChem CID:	49674686
Reduced:	FO3N4C19H19 (1)
Stoich.:	AB3C4D19E19 (1)
Weight, g/mol:	344.084017
ΔH_f, kcal/mol:	-58.75
Dipole, Da:	3.44
IP(EA), eV:	-8.33(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-1-(3-fluorophenyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCNC(=O)C2=CN(N=N2)C3=CC(=CC=C3)F)OC

DOS

IR

Vibrations