Geometry & MOs

Info

ID:	253410
PubChem CID:	103118277
Reduced:	BrON3H14C16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	294.088353
ΔH_f, kcal/mol:	45.01
Dipole, Da:	6.08
IP(EA), eV:	-8.98(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-[(3-chlorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C(=O)NCC3=CC=CC=C3Br

DOS

IR

Vibrations