Geometry & MOs

Info

ID:

132566

PubChem CID:

51379697

Reduced:

SN3O3H14C17 (1)

Stoich.:

AB3C3D14E17 (1)

Weight, g/mol:

326.071171

ΔHf, kcal/mol:

32.42

Dipole, Da:

11.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.867076

Charge, e:

 -1

Chem-info

IUPAC name:

2-methoxy-4-[(E)-(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate

Drug info:

PubChemData

Smile

CN1C=CC=C1/C=C\2/C(=NC(=S)N(C2=O)C3=CC(=CC=C3)OC)[O-]

DOS

IR

Vibrations