Geometry & MOs

Info

ID:	133960
PubChem CID:	51620825
Reduced:	ClSO2N5C21H23 (1)
Stoich.:	ABC2D5E21F23 (1)
Weight, g/mol:	505.133924
ΔH_f, kcal/mol:	54.53
Dipole, Da:	14.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755025
Charge, e:	0

Chem-info

IUPAC name:

5-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)[C@H](C2=CC=C(C=C2)Cl)C3=C(N4C(=NC(=N4)C5=CC=CO5)S3)O

DOS

IR

Vibrations