Geometry & MOs

Info

ID:	41716
PubChem CID:	8146913
Reduced:	SO2N5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	382.0463
ΔH_f, kcal/mol:	16.28
Dipole, Da:	3.2
IP(EA), eV:	-8.25(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-bromophenyl)-2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)CN3CCC[C@H](C3)O)C4=CC=NC=C4

DOS

IR

Vibrations