Geometry & MOs

Info

ID:	244516
PubChem CID:	99357275
Reduced:	FSO2N6C25H25 (1)
Stoich.:	ABC2D6E25F25 (1)
Weight, g/mol:	497.189689
ΔH_f, kcal/mol:	16.93
Dipole, Da:	3.98
IP(EA), eV:	-8.73(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-fluoro-3-piperidin-1-ylsulfonylphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN=C2SCC(=O)N3CCC[C@H](C3)C4=NC(=NO4)C5=CC=C(C=C5)F)C

DOS

IR

Vibrations