Geometry & MOs

Info

ID:	121622
PubChem CID:	50775142
Reduced:	O3N6C19H22 (1)
Stoich.:	A3B6C19D22 (1)
Weight, g/mol:	520.22566
ΔH_f, kcal/mol:	-48.71
Dipole, Da:	5.08
IP(EA), eV:	-9.56(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-1-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC(C)CNC(=O)C1=CC2=C(C=C1)C(=O)N(C3=NN(C(=O)N23)CC#N)C(C)C

DOS

IR

Vibrations