Geometry & MOs

Info

ID:	120982
PubChem CID:	50752602
Reduced:	BrO2N4C23H25 (1)
Stoich.:	AB2C4D23E25 (1)
Weight, g/mol:	477.13046
ΔH_f, kcal/mol:	-15.08
Dipole, Da:	5.46
IP(EA), eV:	-8.67(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCOC1=NC2=CC=CC=C2N=C1N3CCCC(C3)C(=O)NC4=C(C=C(C=C4)Br)C

DOS

IR

Vibrations