Geometry & MOs

Info

ID:	64586
PubChem CID:	29203090
Reduced:	ClSN3O5C16H22 (1)
Stoich.:	ABC3D5E16F22 (1)
Weight, g/mol:	441.05105
ΔH_f, kcal/mol:	-171.2
Dipole, Da:	8.86
IP(EA), eV:	-9.53(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-bromophenyl)propan-1-one

Drug info:

PubChemData

Smile

CN(OC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)NCCCN2CCCC2=O)Cl

DOS

IR

Vibrations