Geometry & MOs

Info

ID:	135571
PubChem CID:	51894720
Reduced:	FOSN4H18C19 (1)
Stoich.:	ABCD4E18F19 (1)
Weight, g/mol:	370.126361
ΔH_f, kcal/mol:	26.44
Dipole, Da:	5.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837439
Charge, e:	0

Chem-info

IUPAC name:

2-fluoro-N-[(1R)-2-methyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propyl]benzamide

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=NN=C(N1C2=CC=CC=C2)[S-])NC(=O)C3=CC=CC=C3F

DOS

IR

Vibrations