Geometry & MOs

Info

ID:	301242
PubChem CID:	123071362
Reduced:	FOSN4H13C15 (1)
Stoich.:	ABCD4E13F15 (1)
Weight, g/mol:	404.01066
ΔH_f, kcal/mol:	54.13
Dipole, Da:	5.75
IP(EA), eV:	-8.74(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(4-bromophenyl)-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=CO2)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations