Geometry & MOs

Info

ID:	57622
PubChem CID:	22426371
Reduced:	NO2C9H9 (2)
Stoich.:	AB2C9D9 (2)
Weight, g/mol:	450.152575
ΔH_f, kcal/mol:	-153.42
Dipole, Da:	10.95
IP(EA), eV:	-8.63(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(2-ethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

Drug info:

PubChemData

Smile

CC1(CC2=C(C=C(C(=O)N2)C(=O)NC3=CC(=CC=C3)O)C(=O)C1)C

DOS

IR

Vibrations