Geometry & MOs

Info

ID:	85515
PubChem CID:	49876283
Reduced:	ClSO2N4H15C17 (1)
Stoich.:	ABC2D4E15F17 (1)
Weight, g/mol:	467.90781
ΔH_f, kcal/mol:	58.37
Dipole, Da:	2.41
IP(EA), eV:	-8.72(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-2,4-dibromo-6-[[[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC=C/C(=C/NN2C=NN=C2SCC3=CC=C(C=C3)Cl)/C1=O

DOS

IR

Vibrations