Geometry & MOs

Info

ID:

193666

PubChem CID:

78422141

Reduced:

SN5O5C26H30 (1)

Stoich.:

AB5C5D26E30 (1)

Weight, g/mol:

532.157399

ΔHf, kcal/mol:

-46.08

Dipole, Da:

8.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.413147

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]-N'-[(2-oxonaphthalen-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2NNC([NH+]2C3=CC=C(C=C3)OC)SCC(=O)NNC=C4C=CC(=O)C(=C4)OC

DOS

IR

Vibrations