Geometry & MOs

Info

ID:

168214

PubChem CID:

74937868

Reduced:

SCl2N5H8C14 (1)

Stoich.:

AB2C5D8E14 (1)

Weight, g/mol:

347.987747

ΔHf, kcal/mol:

164.42

Dipole, Da:

5.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.935610

Charge, e:

 -1

Chem-info

IUPAC name:

4-[(3,4-dichlorophenyl)methylideneamino]-5-pyridin-3-yl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)C=NN2C(=NN=C2[S-])C3=CN=CC=C3)Cl

DOS

IR

Vibrations