3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine

C25H19N3O3S — CID 58329141

IUPAC3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)cn23)cc1
InChIInChI=1S/C25H19N3O3S/c1-32(29,30)23-14-9-19(10-15-23)25-27-26-24-16-11-20(17-28(24)25)18-7-12-22(13-8-18)31-21-5-3-2-4-6-21/h2-17H,1H3
InChIKeyZHBVVWPLNHVROE-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.26
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 58329141) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID58329141
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)cn23)cc1
InChIInChI=1S/C25H19N3O3S/c1-32(29,30)23-14-9-19(10-15-23)25-27-26-24-16-11-20(17-28(24)25)18-7-12-22(13-8-18)31-21-5-3-2-4-6-21/h2-17H,1H3
InChIKeyZHBVVWPLNHVROE-UHFFFAOYSA-N
XLogP5.26
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 58329141) is 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine is CS(=O)(=O)c1ccc(-c2nnc3ccc(-c4ccc(Oc5ccccc5)cc4)cn23)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ZHBVVWPLNHVROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-32(29,30)23-14-9-19(10-15-23)25-27-26-24-16-11-20(17-28(24)25)18-7-12-22(13-8-18)31-21-5-3-2-4-6-21/h2-17H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 441.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 58329141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).