9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C18H19FN4O2 — CID 135582208

IUPAC9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)n1nc(CCCO)nc1N2
InChIInChI=1S/C18H19FN4O2/c19-12-8-6-11(7-9-12)17-16-13(3-1-4-14(16)25)20-18-21-15(5-2-10-24)22-23(17)18/h6-9,17,24H,1-5,10H2,(H,20,21,22)
InChIKeyQTWFJMUDVQTQMF-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.36
Rot. Bonds4

About 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135582208) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135582208
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)n1nc(CCCO)nc1N2
InChIInChI=1S/C18H19FN4O2/c19-12-8-6-11(7-9-12)17-16-13(3-1-4-14(16)25)20-18-21-15(5-2-10-24)22-23(17)18/h6-9,17,24H,1-5,10H2,(H,20,21,22)
InChIKeyQTWFJMUDVQTQMF-UHFFFAOYSA-N
XLogP2.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135713389
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600813
2-(3-hydroxypropyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718812
2-(3-hydroxypropyl)-9-(5-methylfuran-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135748697
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
2-butylsulfanyl-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609822
(9S)-9-(4-fluorophenyl)-2-prop-2-enylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611576
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405853
(9S)-9-(3,5-difluorophenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135568982
(9R)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761633
(9S)-2-[(4-fluorophenyl)methylsulfanyl]-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136761638

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135582208) is 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(F)cc1)n1nc(CCCO)nc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QTWFJMUDVQTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-12-8-6-11(7-9-12)17-16-13(3-1-4-14(16)25)20-18-21-15(5-2-10-24)22-23(17)18/h6-9,17,24H,1-5,10H2,(H,20,21,22).
What are the key properties of 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 342.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135582208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).