Geometry & MOs

Info

ID:

176281

PubChem CID:

76025146

Reduced:

BrPN2O2C42H56 (1)

Stoich.:

ABC2D2E42F56 (1)

Weight, g/mol:

521.165224

ΔHf, kcal/mol:

-67.81

Dipole, Da:

12.6

IP(EA), eV:

 -7.42(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]sulfanyl]-N'-[(6-oxo-5-prop-2-enylcyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

CCCCCCC(CC=CCCCCCCCC(=O)OCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N4C=CN=C4.[Br-]

DOS

IR

Vibrations