Geometry & MOs

Info

ID:	62353
PubChem CID:	26719530
Reduced:	BrSN2O3C15H15 (1)
Stoich.:	ABC2D3E15F15 (1)
Weight, g/mol:	422.131423
ΔH_f, kcal/mol:	-10.32
Dipole, Da:	7.96
IP(EA), eV:	-9.32(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methyl-5-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CCCC2=CC=C(S2)Br)[N+](=O)[O-]

DOS

IR

Vibrations