Geometry & MOs

Info

ID:	292010
PubChem CID:	114008772
Reduced:	BrINO2S2C11H17 (1)
Stoich.:	ABCD2E2F11G17 (1)
Weight, g/mol:	327.99934
ΔH_f, kcal/mol:	-60.05
Dipole, Da:	3.55
IP(EA), eV:	-9.75(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1-aminoethyl)-3-bromophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)Br)S(=O)(=O)NCCCCCCI

DOS

IR

Vibrations