Geometry & MOs

Info

ID:

168217

PubChem CID:

74937871

Reduced:

BrSN5H9C14 (1)

Stoich.:

ABC5D9E14 (1)

Weight, g/mol:

310.076256

ΔHf, kcal/mol:

183.23

Dipole, Da:

3.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.924389

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C2=NN=C(N2N=CC3=CC=C(C=C3)Br)[S-]

DOS

IR

Vibrations