Geometry & MOs

Info

ID:	301302
PubChem CID:	123071422
Reduced:	FOSBr2N4H15C18 (1)
Stoich.:	ABCD2E4F15G18 (1)
Weight, g/mol:	468.235911
ΔH_f, kcal/mol:	58.18
Dipole, Da:	3.87
IP(EA), eV:	-9.4(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1NC=C2C=C(C(=O)C(=C2)Br)Br)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations