Geometry & MOs

Info

ID:	302815
PubChem CID:	124396713
Reduced:	BrFON3H15C22 (1)
Stoich.:	ABCD3E15F22 (1)
Weight, g/mol:	430.124566
ΔH_f, kcal/mol:	56.99
Dipole, Da:	4.63
IP(EA), eV:	-8.39(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CC(=O)[C@@H]1[C@@H](C([C@@H]2N1C3=CC=CC=C3C=C2)(C#N)C#N)C4=C(C=CC(=C4)Br)F

DOS

IR

Vibrations