Geometry & MOs

Info

ID:

133894

PubChem CID:

51610265

Reduced:

OSN7H16C17 (1)

Stoich.:

ABC7D16E17 (1)

Weight, g/mol:

412.06504

ΔHf, kcal/mol:

129.4

Dipole, Da:

4.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.234780

Charge, e:

 -1

Chem-info

IUPAC name:

5-[(5-benzamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

CCCC1=NC(=NN1)SCC2=NC3=NC(=NN3C(=C2)[O-])C4=CC=CC=C4

DOS

IR

Vibrations