Geometry & MOs

Info

ID:

170586

PubChem CID:

75256613

Reduced:

SO3N5C29H33 (1)

Stoich.:

AB3C5D29E33 (1)

Weight, g/mol:

519.230411

ΔHf, kcal/mol:

-10.63

Dipole, Da:

11.56

IP(EA), eV:

 -8.6(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[[2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(NNC2SCC(=O)NN=CC3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(C)(C)C

DOS

IR

Vibrations