Geometry & MOs

Info

ID:	301324
PubChem CID:	123071444
Reduced:	BrFOSN4H16C18 (1)
Stoich.:	ABCDE4F16G18 (1)
Weight, g/mol:	412.173311
ΔH_f, kcal/mol:	55.77
Dipole, Da:	2.69
IP(EA), eV:	-9.41(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[2-(2-methylpropoxy)phenyl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)Br)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations