Geometry & MOs

Info

ID:	301682
PubChem CID:	123091464
Reduced:	FSO2N5H18C19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	496.267211
ΔH_f, kcal/mol:	69.11
Dipole, Da:	5.19
IP(EA), eV:	-9.29(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-ditert-butyl-4-[[[3-butyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=CC=C2[N+](=O)[O-])SCC3=CC(=CC=C3)F

DOS

IR

Vibrations