Geometry & MOs

Info

ID:	191284
PubChem CID:	78125528
Reduced:	FeO3N4C40H42 (1)
Stoich.:	AB3C4D40E42 (1)
Weight, g/mol:	461.03098
ΔH_f, kcal/mol:	148.13
Dipole, Da:	2.13
IP(EA), eV:	-7.62(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-bromophenyl)methylideneamino]-3-(carbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C1CCCC(CC1)N2C(C(C2=O)N3C=C(N=N3)COC4=CC=C(C=C4)C(=O)C=CC5=CCC=C5)C=CC6=CC=CC=C6.C1C=CC=C1.[Fe]

DOS

IR

Vibrations