Geometry & MOs

Info

ID:	40783
PubChem CID:	8144693
Reduced:	ON2C6H7 (2)
Stoich.:	AB2C6D7 (2)
Weight, g/mol:	374.165071
ΔH_f, kcal/mol:	-36.77
Dipole, Da:	7.2
IP(EA), eV:	-9.41(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CNC(=O)CNCC1=NC(=O)C2=CC=CC=C2N1

DOS

IR

Vibrations