Geometry & MOs

Info

ID:	252135
PubChem CID:	103109394
Reduced:	N3O3C13H17 (1)
Stoich.:	A3B3C13D17 (1)
Weight, g/mol:	316.130218
ΔH_f, kcal/mol:	-41.64
Dipole, Da:	5.64
IP(EA), eV:	-9.85(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC(=O)[C@@H]2CCCN2

DOS

IR

Vibrations