Geometry & MOs

Info

ID:

40275

PubChem CID:

8143857

Reduced:

OSN3C14H18 (1)

Stoich.:

ABC3D14E18 (1)

Weight, g/mol:

274.125218

ΔHf, kcal/mol:

43.78

Dipole, Da:

6.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.812623

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN(C(=S)O2)C[NH+]3CCCC3

DOS

IR

Vibrations