Geometry & MOs

Info

ID:	301348
PubChem CID:	123080480
Reduced:	ClSO2N4C25H31 (1)
Stoich.:	ABC2D4E25F31 (1)
Weight, g/mol:	420.057838
ΔH_f, kcal/mol:	13.58
Dipole, Da:	4.48
IP(EA), eV:	-8.47(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-chloro-4-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC)OC

DOS

IR

Vibrations