Geometry & MOs

Info

ID:	86231
PubChem CID:	49883189
Reduced:	BrO2S2N3C19H20 (1)
Stoich.:	AB2C2D3E19F20 (1)
Weight, g/mol:	459.128649
ΔH_f, kcal/mol:	1.45
Dipole, Da:	8.27
IP(EA), eV:	-8.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)CS(=O)(=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations