Geometry & MOs

Info

ID:	296678
PubChem CID:	117588319
Reduced:	ClOS2N5H8C14 (1)
Stoich.:	ABC2D5E8F14 (1)
Weight, g/mol:	398.97894
ΔH_f, kcal/mol:	102.78
Dipole, Da:	7.28
IP(EA), eV:	-9.17(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[(4-bromoanilino)methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=CSC(=N2)N/C=C\3/C(=O)N4C(=NC=N4)S3)Cl

DOS

IR

Vibrations