7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

C21H20ClFN4O2S — CID 162676924

IUPAC7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(c2nnc3n2-c2ccc(Cl)cc2CC3)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-2-7-19-15(13-16)1-8-20-24-25-21(27(19)20)14-9-11-26(12-10-14)30(28,29)18-5-3-17(23)4-6-18/h2-7,13-14H,1,8-12H2
InChIKeyYOEYYKDHZGGVHZ-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.73
Rot. Bonds3

About 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 162676924) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID162676924
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(c2nnc3n2-c2ccc(Cl)cc2CC3)CC1
InChIInChI=1S/C21H20ClFN4O2S/c22-16-2-7-19-15(13-16)1-8-20-24-25-21(27(19)20)14-9-11-26(12-10-14)30(28,29)18-5-3-17(23)4-6-18/h2-7,13-14H,1,8-12H2
InChIKeyYOEYYKDHZGGVHZ-UHFFFAOYSA-N
XLogP3.73
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (CID 162676924) is 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is O=S(=O)(c1ccc(F)cc1)N1CCC(c2nnc3n2-c2ccc(Cl)cc2CC3)CC1.
What is the InChIKey of 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is YOEYYKDHZGGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c22-16-2-7-19-15(13-16)1-8-20-24-25-21(27(19)20)14-9-11-26(12-10-14)30(28,29)18-5-3-17(23)4-6-18/h2-7,13-14H,1,8-12H2.
What are the key properties of 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 446.94 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 162676924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).