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

C15H13FN4O — CID 5101084

IUPAC9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)n1ncnc1N2
InChIInChI=1S/C15H13FN4O/c16-10-4-1-3-9(7-10)14-13-11(5-2-6-12(13)21)19-15-17-8-18-20(14)15/h1,3-4,7-8,14H,2,5-6H2,(H,17,18,19)
InChIKeyIETJKQSBYWUCHL-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.44
Rot. Bonds1

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

9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 5101084) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID5101084
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)n1ncnc1N2
InChIInChI=1S/C15H13FN4O/c16-10-4-1-3-9(7-10)14-13-11(5-2-6-12(13)21)19-15-17-8-18-20(14)15/h1,3-4,7-8,14H,2,5-6H2,(H,17,18,19)
InChIKeyIETJKQSBYWUCHL-UHFFFAOYSA-N
XLogP2.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 5101084) is 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(F)c1)n1ncnc1N2.
What is the InChIKey of 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is IETJKQSBYWUCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-10-4-1-3-9(7-10)14-13-11(5-2-6-12(13)21)19-15-17-8-18-20(14)15/h1,3-4,7-8,14H,2,5-6H2,(H,17,18,19).
What are the key properties of 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 284.29 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 5101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).