Geometry & MOs

Info

ID:	123202
PubChem CID:	50837057
Reduced:	FSO2N5C22H22 (1)
Stoich.:	ABC2D5E22F22 (1)
Weight, g/mol:	492.19436
ΔH_f, kcal/mol:	-40.37
Dipole, Da:	7.88
IP(EA), eV:	-8.92(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

Drug info:

PubChemData

Smile

CC(C)NC(=O)CCN1C(=O)C2=CC=CC=C2N3C1=NN=C3SCC4=CC=CC=C4F

DOS

IR

Vibrations