Geometry & MOs

Info

ID:	301520
PubChem CID:	123084344
Reduced:	ClFSN5H13C18 (1)
Stoich.:	ABCD5E13F18 (1)
Weight, g/mol:	451.051731
ΔH_f, kcal/mol:	118.98
Dipole, Da:	3.33
IP(EA), eV:	-9.35(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxy-6-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/NN3C=NN=C3SCC4=C(C=CC=C4Cl)F)/C=N2

DOS

IR

Vibrations