Geometry & MOs

Info

ID:

193111

PubChem CID:

78345546

Reduced:

SO4N5C27H31 (1)

Stoich.:

AB4C5D27E31 (1)

Weight, g/mol:

521.209676

ΔHf, kcal/mol:

-3.89

Dipole, Da:

9.72

IP(EA), eV:

 -7.4(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazolidin-3-yl]sulfanyl]-N'-[1-(4-oxocyclohexa-2,5-dien-1-ylidene)propyl]acetohydrazide

Drug info:

PubChemData

Smile

CCC(=NNC(=O)CSC1NNC([NH+]1C2=CC=CC=C2)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)[O-]

DOS

IR

Vibrations