Geometry & MOs

Info

ID:	172423
PubChem CID:	75508272
Reduced:	BrON2C15H15 (1)
Stoich.:	ABC2D15E15 (1)
Weight, g/mol:	310.073576
ΔH_f, kcal/mol:	24.9
Dipole, Da:	3.85
IP(EA), eV:	-8.61(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole

Drug info:

PubChemData

Smile

C=CCOC1=CC=CC=C1CNC2=C(N=CC=C2)Br

DOS

IR

Vibrations