Geometry & MOs

Info

ID:	40764
PubChem CID:	8144665
Reduced:	FSO2N4C18H23 (1)
Stoich.:	ABC2D4E18F23 (1)
Weight, g/mol:	422.165071
ΔH_f, kcal/mol:	-64.54
Dipole, Da:	2.93
IP(EA), eV:	-8.41(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2C(=NN(C2=S)CN3CCOCC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations