Geometry & MOs

Info

ID:	67973
PubChem CID:	46507533
Reduced:	SN2O2H10C12 (1)
Stoich.:	AB2C2D10E12 (1)
Weight, g/mol:	235.075705
ΔH_f, kcal/mol:	6.81
Dipole, Da:	1.19
IP(EA), eV:	-8.65(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(4-fluorophenyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC1=NC(=NC2=C1OC3=CC=CC=C32)SC

DOS

IR

Vibrations