Geometry & MOs

Info

ID:	304368
PubChem CID:	124559186
Reduced:	ISCl2O2N5H20C22 (1)
Stoich.:	ABC2D2E5F20G22 (1)
Weight, g/mol:	558.137151
ΔH_f, kcal/mol:	22.62
Dipole, Da:	5.82
IP(EA), eV:	-9.0(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-dichloro-N-[(1R)-1-[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H](C1=NN=C(N1CC=C)SCC(=O)NC2=CC=C(C=C2)I)NC(=O)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations