Geometry & MOs

Info

ID:	140035
PubChem CID:	52634958
Reduced:	FOSN3C18H24 (1)
Stoich.:	ABCD3E18F24 (1)
Weight, g/mol:	434.02122
ΔH_f, kcal/mol:	-40.35
Dipole, Da:	4.2
IP(EA), eV:	-8.52(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@H]1OCCSC2=NN=C(N2C)C3=CC=CC=C3F

DOS

IR

Vibrations