Geometry & MOs

Info

ID:	59997
PubChem CID:	26657958
Reduced:	FO2S2N5C20H22 (1)
Stoich.:	AB2C2D5E20F22 (1)
Weight, g/mol:	476.06301
ΔH_f, kcal/mol:	-41.37
Dipole, Da:	12.71
IP(EA), eV:	-8.4(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

Drug info:

PubChemData

Smile

CC(=O)N(C1=CC=CC=C1F)C2=NC(=CS2)/C=C/C(=O)NNC(=S)NC3CCCC3

DOS

IR

Vibrations