5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C23H23N5O3S — CID 59186531

IUPAC5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C23H23N5O3S/c1-32(29,30)20-5-2-4-17(16-20)21-6-3-7-22-25-23(26-28(21)22)24-18-8-10-19(11-9-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3,(H,24,26)
InChIKeyYRCDOYLNWDMYBP-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.38
Rot. Bonds5

About 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59186531) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59186531
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)nn23)c1
InChIInChI=1S/C23H23N5O3S/c1-32(29,30)20-5-2-4-17(16-20)21-6-3-7-22-25-23(26-28(21)22)24-18-8-10-19(11-9-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3,(H,24,26)
InChIKeyYRCDOYLNWDMYBP-UHFFFAOYSA-N
XLogP3.38
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59186531) is 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(N5CCOCC5)cc4)nn23)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is YRCDOYLNWDMYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-32(29,30)20-5-2-4-17(16-20)21-6-3-7-22-25-23(26-28(21)22)24-18-8-10-19(11-9-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3,(H,24,26).
What are the key properties of 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 449.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59186531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).