Geometry & MOs

Info

ID:	245358
PubChem CID:	99443844
Reduced:	BrFSN2O3C17H18 (1)
Stoich.:	ABCD2E3F17G18 (1)
Weight, g/mol:	497.03212
ΔH_f, kcal/mol:	-118.3
Dipole, Da:	0.79
IP(EA), eV:	-8.7(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-bromo-2-fluorophenyl)methyl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CSCC[C@H](C(=O)NCC1=C(C=CC(=C1)Br)F)NC(=O)C2=CC=CO2

DOS

IR

Vibrations