9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C13H12N4OS — CID 2792486

IUPAC9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1ncnc1N2
InChIInChI=1S/C13H12N4OS/c18-9-4-1-3-8-11(9)12(10-5-2-6-19-10)17-13(16-8)14-7-15-17/h2,5-7,12H,1,3-4H2,(H,14,15,16)
InChIKeyLTVZYWQESUCOAC-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.36
Rot. Bonds1

About 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2792486) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2792486
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1cccs1)n1ncnc1N2
InChIInChI=1S/C13H12N4OS/c18-9-4-1-3-8-11(9)12(10-5-2-6-19-10)17-13(16-8)14-7-15-17/h2,5-7,12H,1,3-4H2,(H,14,15,16)
InChIKeyLTVZYWQESUCOAC-UHFFFAOYSA-N
XLogP2.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2792486) is 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2.
What is the InChIKey of 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is LTVZYWQESUCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-9-4-1-3-8-11(9)12(10-5-2-6-19-10)17-13(16-8)14-7-15-17/h2,5-7,12H,1,3-4H2,(H,14,15,16).
What are the key properties of 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 272.33 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2792486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).