Geometry & MOs

Info

ID:	40785
PubChem CID:	8144695
Reduced:	SO2N5C18H23 (1)
Stoich.:	AB2C5D18E23 (1)
Weight, g/mol:	388.180721
ΔH_f, kcal/mol:	-9.16
Dipole, Da:	1.07
IP(EA), eV:	-8.59(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)CN4CCOCC4

DOS

IR

Vibrations