Geometry & MOs

Info

ID:

132909

PubChem CID:

51444817

Reduced:

SO2F3N6C21H22 (1)

Stoich.:

AB2C3D6E21F22 (1)

Weight, g/mol:

479.147705

ΔHf, kcal/mol:

-88.09

Dipole, Da:

3.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.850447

Charge, e:

 -1

Chem-info

IUPAC name:

5-[(5S,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2C[C@@H](N3C(=N2)C(=CN3)C4=NN=C(N4C[C@@H]5CCCO5)[S-])C(F)(F)F

DOS

IR

Vibrations