Geometry & MOs

Info

ID:	252127
PubChem CID:	103109325
Reduced:	N3O3C13H17 (1)
Stoich.:	A3B3C13D17 (1)
Weight, g/mol:	301.155705
ΔH_f, kcal/mol:	-39.41
Dipole, Da:	2.48
IP(EA), eV:	-9.46(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC(=O)C2CCNC2

DOS

IR

Vibrations