Geometry & MOs

Info

ID:	139703
PubChem CID:	52582528
Reduced:	BrNSF3O5H10C15 (1)
Stoich.:	ABCD3E5F10G15 (1)
Weight, g/mol:	437.188546
ΔH_f, kcal/mol:	-279.48
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765159
Charge, e:	0

Chem-info

IUPAC name:

N-[(3R)-1-benzylpiperidin-3-yl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OCC(=O)[O-])S(=O)(=O)NC2=CC(=C(C=C2)Br)C(F)(F)F

DOS

IR

Vibrations