Geometry & MOs

Info

ID:

44851

PubChem CID:

10506178

Reduced:

NO5H31C33 (1)

Stoich.:

AB5C31D33 (1)

Weight, g/mol:

521.128839

ΔHf, kcal/mol:

-71.7

Dipole, Da:

7.72

IP(EA), eV:

 -8.94(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OC[C@@H](C3=CC=CC=C3)OC)C4=CC=CC=C4)C

DOS

IR

Vibrations