Geometry & MOs

Info

ID:	301602
PubChem CID:	123087678
Reduced:	SN2H7C9 (2)
Stoich.:	AB2C7D9 (2)
Weight, g/mol:	547.93402
ΔH_f, kcal/mol:	164.73
Dipole, Da:	7.23
IP(EA), eV:	-8.87(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2CSC3=NN=CN3/N=C\C4=CC=CS4

DOS

IR

Vibrations