Geometry & MOs

Info

ID:	301268
PubChem CID:	123071388
Reduced:	FSN5C27H28 (1)
Stoich.:	ABC5D27E28 (1)
Weight, g/mol:	420.082303
ΔH_f, kcal/mol:	95.19
Dipole, Da:	10.08
IP(EA), eV:	-8.63(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-chloro-4-[[[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-6-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)N(CC)CC3=CC=CC=C3)SCC4=CC=C(C=C4)F

DOS

IR

Vibrations