Geometry & MOs

Info

ID:

54820

PubChem CID:

17389342

Reduced:

BrS2N3O4C22H26 (1)

Stoich.:

AB2C3D4E22F26 (1)

Weight, g/mol:

498.183795

ΔHf, kcal/mol:

-97.2

Dipole, Da:

12.61

IP(EA), eV:

 -8.69(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N'-[(Z)-(6-oxo-5-prop-2-enylcyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)NC2=NC(=CS2)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4.Br

DOS

IR

Vibrations