Geometry & MOs

Info

ID:	166776
PubChem CID:	74732930
Reduced:	O2N4H20C21 (1)
Stoich.:	A2B4C20D21 (1)
Weight, g/mol:	468.102289
ΔH_f, kcal/mol:	38.5
Dipole, Da:	5.93
IP(EA), eV:	-9.31(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C3C(=NC4=NC(=NN24)C)CC(CC3=O)C5=CC=CO5

DOS

IR

Vibrations