Geometry & MOs

Info

ID:	301243
PubChem CID:	123071363
Reduced:	BrFSN4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	393.142345
ΔH_f, kcal/mol:	88.77
Dipole, Da:	7.5
IP(EA), eV:	-8.95(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(1,2-dimethylindol-3-yl)-N-[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=C(C=C2)Br)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations