Geometry & MOs

Info

ID:	54733
PubChem CID:	17389173
Reduced:	ON2H6C7 (2)
Stoich.:	AB2C6D7 (2)
Weight, g/mol:	471.02906
ΔH_f, kcal/mol:	-14.36
Dipole, Da:	0.91
IP(EA), eV:	-8.94(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(Z)-1-[4-[[(Z)-(3-bromo-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]phenyl]ethylideneamino]-1H-1,2,4-triazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C/C(=C(\C#N)/C(=O)N)/N/C(=C/2\C=CC=CC2=O)/N1

DOS

IR

Vibrations