Geometry & MOs

Info

ID:	252128
PubChem CID:	103109335
Reduced:	ClO2N3C14H24 (1)
Stoich.:	AB2C3D14E24 (1)
Weight, g/mol:	315.058611
ΔH_f, kcal/mol:	-81.56
Dipole, Da:	3.8
IP(EA), eV:	-10.5(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCC(CC)CN1C(=C(N=N1)C(=O)OCC)CCl

DOS

IR

Vibrations