Geometry & MOs

Info

ID:	237390
PubChem CID:	92719027
Reduced:	BrSN3O3H20C21 (1)
Stoich.:	ABC3D3E20F21 (1)
Weight, g/mol:	451.167811
ΔH_f, kcal/mol:	-36.5
Dipole, Da:	2.65
IP(EA), eV:	-8.84(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methyl-N-phenylpropanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC=C(C=C1)NC(=O)C(C)C)SC2=NN=C(O2)C3=CC=CC=C3Br

DOS

IR

Vibrations