Geometry & MOs

Info

ID:	177967
PubChem CID:	76259077
Reduced:	SN2O4H18C23 (1)
Stoich.:	AB2C4D18E23 (1)
Weight, g/mol:	366.12628
ΔH_f, kcal/mol:	-20.49
Dipole, Da:	4.26
IP(EA), eV:	-9.06(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C1=CC=NC(=C1)COC2=CC=C(C=C2)C=CC(=O)OCC3=CSC(=N3)C4=CC=CO4

DOS

IR

Vibrations