Geometry & MOs

Info

ID:	163286
PubChem CID:	57697666
Reduced:	ON3H12C13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	458.096159
ΔH_f, kcal/mol:	53.44
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.076315
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)C(=NC2=CN=CC=C2)[O-]

DOS

IR

Vibrations