Geometry & MOs

Info

ID:

132632

PubChem CID:

51389029

Reduced:

FSN3H13C16 (1)

Stoich.:

ABC3D13E16 (1)

Weight, g/mol:

330.071251

ΔHf, kcal/mol:

69.97

Dipole, Da:

6.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.856959

Charge, e:

 -1

Chem-info

IUPAC name:

4-(2,4-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N2C(=NN=C2[S-])C3=CC=CC=C3F

DOS

IR

Vibrations