Geometry & MOs

Info

ID:	270580
PubChem CID:	103637171
Reduced:	BrON4C12H15 (1)
Stoich.:	ABC4D12E15 (1)
Weight, g/mol:	276.12224
ΔH_f, kcal/mol:	23.98
Dipole, Da:	4.25
IP(EA), eV:	-9.18(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-1,3-benzodioxol-5-ol

Drug info:

PubChemData

Smile

CCN1C=NN=C1CNCC2=C(C(=CC=C2)Br)O

DOS

IR

Vibrations