Geometry & MOs

Info

ID:	252081
PubChem CID:	103108931
Reduced:	ClO2N5C12H16 (1)
Stoich.:	AB2C5D12E16 (1)
Weight, g/mol:	301.044103
ΔH_f, kcal/mol:	-12.13
Dipole, Da:	1.56
IP(EA), eV:	-9.62(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=CC(=NN2C)C)CCl

DOS

IR

Vibrations