Geometry & MOs

Info

ID:	252494
PubChem CID:	103111763
Reduced:	BrO2N3C14H14 (1)
Stoich.:	AB2C3D14E14 (1)
Weight, g/mol:	296.108482
ΔH_f, kcal/mol:	40.03
Dipole, Da:	6.28
IP(EA), eV:	-8.89(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1NCC2=C(C(=CC=C2)[N+](=O)[O-])C)Br

DOS

IR

Vibrations