Geometry & MOs

Info

ID:	252440
PubChem CID:	103111420
Reduced:	N4O4C11H20 (1)
Stoich.:	A4B4C11D20 (1)
Weight, g/mol:	304.120526
ΔH_f, kcal/mol:	-117.02
Dipole, Da:	3.92
IP(EA), eV:	-10.02(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CCOCCOC)CN

DOS

IR

Vibrations