1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone

C24H17N3O2S — CID 1284756

IUPAC1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccc3ccccc3n12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17N3O2S/c28-22(18-10-13-20(14-11-18)29-19-7-2-1-3-8-19)16-30-24-26-25-23-15-12-17-6-4-5-9-21(17)27(23)24/h1-15H,16H2
InChIKeyHWIYRCDFLRVDCM-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.65
Rot. Bonds6

About 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone

1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone (PubChem CID 1284756) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
PubChem CID1284756
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccc3ccccc3n12)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17N3O2S/c28-22(18-10-13-20(14-11-18)29-19-7-2-1-3-8-19)16-30-24-26-25-23-15-12-17-6-4-5-9-21(17)27(23)24/h1-15H,16H2
InChIKeyHWIYRCDFLRVDCM-UHFFFAOYSA-N
XLogP5.65
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone (CID 1284756) is 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone is O=C(CSc1nnc2ccc3ccccc3n12)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The InChIKey is HWIYRCDFLRVDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-22(18-10-13-20(14-11-18)29-19-7-2-1-3-8-19)16-30-24-26-25-23-15-12-17-6-4-5-9-21(17)27(23)24/h1-15H,16H2.
What are the key properties of 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone has a molecular weight of 411.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone is sourced from PubChem (CID 1284756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).