Geometry & MOs

Info

ID:	252456
PubChem CID:	103111518
Reduced:	BrN3O3C12H16 (1)
Stoich.:	AB3C3D12E16 (1)
Weight, g/mol:	276.089226
ΔH_f, kcal/mol:	-39.24
Dipole, Da:	6.73
IP(EA), eV:	-9.36(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NC1=C(C=CC(=C1)Br)[N+](=O)[O-]

DOS

IR

Vibrations