3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

C19H20Cl2N4O2S — CID 78818246

IUPAC3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2N4O2S/c20-15-4-5-16(21)17(13-15)28(26,27)12-11-24-9-6-14(7-10-24)19-23-22-18-3-1-2-8-25(18)19/h1-5,8,13-14H,6-7,9-12H2
InChIKeyJKFVXAPEIVOGNP-UHFFFAOYSA-N
MW439.37 g/mol
LogP3.69
Rot. Bonds5

About 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 78818246) has the molecular formula C19H20Cl2N4O2S and a molecular weight of 439.37 g/mol. Its IUPAC name is 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID78818246
Molecular FormulaC19H20Cl2N4O2S
Molecular Weight439.37 g/mol
Exact Mass438.07
IUPAC Name3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H20Cl2N4O2S/c20-15-4-5-16(21)17(13-15)28(26,27)12-11-24-9-6-14(7-10-24)19-23-22-18-3-1-2-8-25(18)19/h1-5,8,13-14H,6-7,9-12H2
InChIKeyJKFVXAPEIVOGNP-UHFFFAOYSA-N
XLogP3.69
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 78818246) is 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JKFVXAPEIVOGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S/c20-15-4-5-16(21)17(13-15)28(26,27)12-11-24-9-6-14(7-10-24)19-23-22-18-3-1-2-8-25(18)19/h1-5,8,13-14H,6-7,9-12H2.
What are the key properties of 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 439.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,5-dichlorophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 78818246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).