Geometry & MOs

Info

ID:	301492
PubChem CID:	123082167
Reduced:	OSBr2Cl2N4H12C17 (1)
Stoich.:	ABC2D2E4F12G17 (1)
Weight, g/mol:	535.82986
ΔH_f, kcal/mol:	93.23
Dipole, Da:	8.2
IP(EA), eV:	-8.93(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-dibromo-4-[[[3-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1Br)Br)/C=N\N2C=NN=C2SCC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations