Geometry & MOs

Info

ID:	301603
PubChem CID:	123087722
Reduced:	SBr2O2N4H16C21 (1)
Stoich.:	AB2C2D4E16F21 (1)
Weight, g/mol:	531.93911
ΔH_f, kcal/mol:	79.17
Dipole, Da:	5.78
IP(EA), eV:	-9.16(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1N/C=C/2\C=C(C(=C(C2=O)Br)O)Br)SCC3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations