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

C19H18N4O2S — CID 2321096

IUPAC2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESO=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1
InChIInChI=1S/C19H18N4O2S/c24-26(25,22-10-3-4-11-22)16-8-5-7-14(12-16)18-20-19-17-9-2-1-6-15(17)13-23(19)21-18/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyIQGYVUBRCDAZPK-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.76
Rot. Bonds3

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

2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (PubChem CID 2321096) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
PubChem CID2321096
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESO=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1
InChIInChI=1S/C19H18N4O2S/c24-26(25,22-10-3-4-11-22)16-8-5-7-14(12-16)18-20-19-17-9-2-1-6-15(17)13-23(19)21-18/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyIQGYVUBRCDAZPK-UHFFFAOYSA-N
XLogP2.76
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The IUPAC name of 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (CID 2321096) is 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The canonical SMILES for 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is O=S(=O)(c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1)N1CCCC1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The InChIKey is IQGYVUBRCDAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-26(25,22-10-3-4-11-22)16-8-5-7-14(12-16)18-20-19-17-9-2-1-6-15(17)13-23(19)21-18/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole has a molecular weight of 366.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylsulfonylphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is sourced from PubChem (CID 2321096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).