Geometry & MOs

Info

ID:	301437
PubChem CID:	123080771
Reduced:	ClSN5C19H20 (1)
Stoich.:	ABC5D19E20 (1)
Weight, g/mol:	512.084052
ΔH_f, kcal/mol:	116.39
Dipole, Da:	3.67
IP(EA), eV:	-9.11(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-2-chloro-4-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]amino]methylidene]-6-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=NC=C2)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations