Geometry & MOs

Info

ID:

86220

PubChem CID:

49883039

Reduced:

SN2O3H10C12 (2)

Stoich.:

AB2C3D10E12 (2)

Weight, g/mol:

524.116367

ΔHf, kcal/mol:

-39.67

Dipole, Da:

3.93

IP(EA), eV:

 -8.99(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

C1C2=C(C(=CC(=C2)[N+](=O)[O-])CSC3=NN=C(N3C4=CC=CC=C4)CS(=O)(=O)C5=CC=CC=C5)OCO1

DOS

IR

Vibrations