Geometry & MOs

Info

ID:	398692
PubChem CID:	135034843
Reduced:	BrO4C12H13 (1)
Stoich.:	AB4C12D13 (1)
Weight, g/mol:	376.03107
ΔH_f, kcal/mol:	-114.63
Dipole, Da:	1.77
IP(EA), eV:	-9.55(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-benzyl-5-iodo-3-methyl-4-phenyltriazol-3-ium

Drug info:

PubChemData

Smile

CC#CC[C@@]1(C/C(=C(/C)\Br)/OC1=O)C(=O)OC

DOS

IR

Vibrations