Geometry & MOs

Info

ID:

322170

PubChem CID:

126669045

Reduced:

SF3O3N6C31H33 (1)

Stoich.:

AB3C3D6E31F33 (1)

Weight, g/mol:

652.207959

ΔHf, kcal/mol:

-171.7

Dipole, Da:

1.42

IP(EA), eV:

 -8.16(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

prop-2-ynyl N'-[[2-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]carbamoyl]-N-(5-methyl-2-propylphenyl)carbamimidothioate

Drug info:

PubChemData

Smile

CCCC1=C(C=C(C=C1)C)N/C(=N/C(=O)NC2=C(C=C(C=C2)OCC3=NN(C=N3)C4=CC=C(C=C4)OC(F)(F)F)C)/SCC

DOS

IR

Vibrations