Geometry & MOs

Info

ID:	301231
PubChem CID:	123071350
Reduced:	BrFSO2N4C21H22 (1)
Stoich.:	ABCD2E4F21G22 (1)
Weight, g/mol:	412.173311
ΔH_f, kcal/mol:	-1.79
Dipole, Da:	8.53
IP(EA), eV:	-8.72(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations