Geometry & MOs

Info

ID:	169569
PubChem CID:	75120862
Reduced:	ClSO2N5C27H30 (1)
Stoich.:	ABC2D5E27F30 (1)
Weight, g/mol:	523.180874
ΔH_f, kcal/mol:	40.87
Dipole, Da:	10.73
IP(EA), eV:	-7.25(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)[NH+]2C(NNC2SCC(=O)NN=CC3=C(C=CC4=CC=CC=C43)[O-])C5=CC=C(C=C5)Cl

DOS

IR

Vibrations