Geometry & MOs

Info

ID:

133349

PubChem CID:

51512958

Reduced:

OSN4C20H21 (1)

Stoich.:

ABC4D20E21 (1)

Weight, g/mol:

365.143607

ΔHf, kcal/mol:

62.16

Dipole, Da:

6.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.983937

Charge, e:

 -1

Chem-info

IUPAC name:

5-(3-methylphenyl)-4-[3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C(N2CCC(=O)N[C@H](C)C3=CC=CC=C3)[S-]

DOS

IR

Vibrations