Geometry & MOs

Info

ID:	40775
PubChem CID:	8144681
Reduced:	ClN3O3H14C22 (1)
Stoich.:	AB3C3D14E22 (1)
Weight, g/mol:	407.141596
ΔH_f, kcal/mol:	76.79
Dipole, Da:	10.48
IP(EA), eV:	-9.3(-1.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-2-(morpholin-4-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C\2=NN(C(=O)/C2=C\C3=CC=CC=C3Cl)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations