Geometry & MOs

Info

ID:	40607
PubChem CID:	8144408
Reduced:	O2N7C21H23 (1)
Stoich.:	A2B7C21D23 (1)
Weight, g/mol:	357.125946
ΔH_f, kcal/mol:	43.06
Dipole, Da:	9.11
IP(EA), eV:	-9.04(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NC(=NC(=N2)NNC=C3C=CC(=O)C=C3O)NC4=CC=CC=C4

DOS

IR

Vibrations