2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

C20H20N4O2S — CID 2321335

IUPAC2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESO=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCCC1
InChIInChI=1S/C20H20N4O2S/c25-27(26,23-11-4-1-5-12-23)17-9-6-8-15(13-17)19-21-20-18-10-3-2-7-16(18)14-24(20)22-19/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyIKJKIIOFXROKPM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.15
Rot. Bonds3

About 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (PubChem CID 2321335) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.

Molecular Properties

Compound Name2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
PubChem CID2321335
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESO=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCCC1
InChIInChI=1S/C20H20N4O2S/c25-27(26,23-11-4-1-5-12-23)17-9-6-8-15(13-17)19-21-20-18-10-3-2-7-16(18)14-24(20)22-19/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyIKJKIIOFXROKPM-UHFFFAOYSA-N
XLogP3.15
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The IUPAC name of 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (CID 2321335) is 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.
What is the SMILES notation for 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The canonical SMILES for 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The InChIKey is IKJKIIOFXROKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-27(26,23-11-4-1-5-12-23)17-9-6-8-15(13-17)19-21-20-18-10-3-2-7-16(18)14-24(20)22-19/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole has a molecular weight of 380.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is sourced from PubChem (CID 2321335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).