Geometry & MOs

Info

ID:	252118
PubChem CID:	103109260
Reduced:	ClO2N3C10H16 (1)
Stoich.:	AB2C3D10E16 (1)
Weight, g/mol:	245.093105
ΔH_f, kcal/mol:	-62.44
Dipole, Da:	3.49
IP(EA), eV:	-10.54(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-(2-methylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(N=N1)C(=O)OCC)CCl

DOS

IR

Vibrations