Geometry & MOs

Info

ID:	186422
PubChem CID:	77429854
Reduced:	BrN2S2O4H13C16 (1)
Stoich.:	AB2C2D4E13F16 (1)
Weight, g/mol:	474.224261
ΔH_f, kcal/mol:	-72.69
Dipole, Da:	7.45
IP(EA), eV:	-9.33(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C=N2)CC(C(=O)O)NS(=O)(=O)C3=CC=C(S3)Br

DOS

IR

Vibrations