Geometry & MOs

Info

ID:	252062
PubChem CID:	103108805
Reduced:	ClO3N4C13H15 (1)
Stoich.:	AB3C4D13E15 (1)
Weight, g/mol:	293.093104
ΔH_f, kcal/mol:	-54.19
Dipole, Da:	3.34
IP(EA), eV:	-9.73(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-(1-phenylethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=NC(=CC=C2)OC)CCl

DOS

IR

Vibrations