Geometry & MOs

Info

ID:	69162
PubChem CID:	46525691
Reduced:	BrClN3O3C21H21 (1)
Stoich.:	ABC3D3E21F21 (1)
Weight, g/mol:	459.172896
ΔH_f, kcal/mol:	-97.78
Dipole, Da:	5.62
IP(EA), eV:	-9.52(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC(C1=CC=C(C=C1)Cl)NC(=O)CN2C(=O)C(NC2=O)(C)C3=CC(=CC=C3)Br

DOS

IR

Vibrations