Geometry & MOs

Info

ID:

173468

PubChem CID:

75641914

Reduced:

ON6H17C18 (1)

Stoich.:

AB6C17D18 (1)

Weight, g/mol:

244.054458

ΔHf, kcal/mol:

141.56

Dipole, Da:

5.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.106847

Charge, e:

 -1

Chem-info

IUPAC name:

3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C=NNC2=NC(=C(N=N2)C3=CC=CC=C3)[O-]

DOS

IR

Vibrations