3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide

C20H16N6O2S — CID 67216337

IUPAC3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIInChI=1S/C20H16N6O2S/c1-22-29(27,28)17-7-4-6-14(11-17)16-9-10-19-24-20(25-26(19)13-16)23-18-8-3-2-5-15(18)12-21/h2-11,13,22H,1H3,(H,23,25)
InChIKeyUZXHORICGCDFBC-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.92
Rot. Bonds5

About 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide

3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide (PubChem CID 67216337) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide
PubChem CID67216337
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1
InChIInChI=1S/C20H16N6O2S/c1-22-29(27,28)17-7-4-6-14(11-17)16-9-10-19-24-20(25-26(19)13-16)23-18-8-3-2-5-15(18)12-21/h2-11,13,22H,1H3,(H,23,25)
InChIKeyUZXHORICGCDFBC-UHFFFAOYSA-N
XLogP2.92
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide (CID 67216337) is 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1.
What is the InChIKey of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide?
The InChIKey is UZXHORICGCDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-22-29(27,28)17-7-4-6-14(11-17)16-9-10-19-24-20(25-26(19)13-16)23-18-8-3-2-5-15(18)12-21/h2-11,13,22H,1H3,(H,23,25).
What are the key properties of 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide?
3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide has a molecular weight of 404.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67216337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).