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

C19H21BrN4O2S — CID 78818247

IUPAC3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O2S/c20-16-4-6-17(7-5-16)27(25,26)14-13-23-11-8-15(9-12-23)19-22-21-18-3-1-2-10-24(18)19/h1-7,10,15H,8-9,11-14H2
InChIKeyNBESYUVQCWXMSE-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.15
Rot. Bonds5

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

3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 78818247) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID78818247
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN4O2S/c20-16-4-6-17(7-5-16)27(25,26)14-13-23-11-8-15(9-12-23)19-22-21-18-3-1-2-10-24(18)19/h1-7,10,15H,8-9,11-14H2
InChIKeyNBESYUVQCWXMSE-UHFFFAOYSA-N
XLogP3.15
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 78818247) is 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(CCN1CCC(c2nnc3ccccn23)CC1)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NBESYUVQCWXMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c20-16-4-6-17(7-5-16)27(25,26)14-13-23-11-8-15(9-12-23)19-22-21-18-3-1-2-10-24(18)19/h1-7,10,15H,8-9,11-14H2.
What are the key properties of 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 449.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 78818247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).