Geometry & MOs

Info

ID:

168216

PubChem CID:

74937870

Reduced:

SO3N5H16C17 (1)

Stoich.:

AB3C5D16E17 (1)

Weight, g/mol:

357.9762

ΔHf, kcal/mol:

64.23

Dipole, Da:

8.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.880724

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C=NN2C(=NN=C2[S-])C3=CN=CC=C3)OC)OC

DOS

IR

Vibrations