Geometry & MOs

Info

ID:	252167
PubChem CID:	103109554
Reduced:	ClO3N4C13H21 (1)
Stoich.:	AB3C4D13E21 (1)
Weight, g/mol:	261.088019
ΔH_f, kcal/mol:	-111.57
Dipole, Da:	3.96
IP(EA), eV:	-10.39(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-(3-hydroxybutan-2-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)C(C)C(=O)NCC(C)C)CCl

DOS

IR

Vibrations