Geometry & MOs

Info

ID:

193831

PubChem CID:

78443739

Reduced:

SN4O6H15C20 (1)

Stoich.:

AB4C6D15E20 (1)

Weight, g/mol:

252.088535

ΔHf, kcal/mol:

-64.32

Dipole, Da:

8.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.118031

Charge, e:

 1

Chem-info

IUPAC name:

(6-cyano-5-oxo-2-phenyl-8H-[1,2,4]triazolo[1,5-a]pyridin-7-ylidene)azanium

Drug info:

PubChemData

Smile

C1C(C(=O)N(C1=O)C2=CC=CC(=C2)C(=O)[O-])SC(=NN=CC3=CC4=C(C=C3)OCO4)N

DOS

IR

Vibrations