Geometry & MOs

Info

ID:	252143
PubChem CID:	103109416
Reduced:	O3N4C14H14 (1)
Stoich.:	A3B4C14D14 (1)
Weight, g/mol:	314.150954
ΔH_f, kcal/mol:	-0.54
Dipole, Da:	8.17
IP(EA), eV:	-9.23(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[2-(1-methylpiperidin-2-yl)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC(=O)C2=NC=C(C=C2)N

DOS

IR

Vibrations