Geometry & MOs

Info

ID:

168210

PubChem CID:

74937708

Reduced:

SO3N6C21H23 (1)

Stoich.:

AB3C6D21E23 (1)

Weight, g/mol:

386.107556

ΔHf, kcal/mol:

75.62

Dipole, Da:

11.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.832700

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C=NN2C(=NN=C2[S-])C3CC(NN3)C4=CC=CC=C4)OC)OC

DOS

IR

Vibrations