Geometry & MOs

Info

ID:

133331

PubChem CID:

51510630

Reduced:

ClSO3N4C25H37 (1)

Stoich.:

ABC3D4E25F37 (1)

Weight, g/mol:

412.101426

ΔHf, kcal/mol:

-126.86

Dipole, Da:

4.95

IP(EA), eV:

 -8.87(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

1-[1-(1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1CCC(CC1)Cl)SC2=NN=C3N2C4CCCCC4C(=O)N3C5CCCC(C5)OC

DOS

IR

Vibrations