2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

C15H11N5O5S — CID 167802547

IUPAC2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(NS(=O)(=O)Cc3noc4ccccc34)nc12
InChIInChI=1S/C15H11N5O5S/c21-14(22)10-5-3-7-20-13(10)16-15(17-20)19-26(23,24)8-11-9-4-1-2-6-12(9)25-18-11/h1-7H,8H2,(H,17,19)(H,21,22)
InChIKeyCLMVVYLOTBIFDD-UHFFFAOYSA-N
MW373.35 g/mol
LogP1.51
Rot. Bonds5

About 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (PubChem CID 167802547) has the molecular formula C15H11N5O5S and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
PubChem CID167802547
Molecular FormulaC15H11N5O5S
Molecular Weight373.35 g/mol
Exact Mass373.05
IUPAC Name2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(NS(=O)(=O)Cc3noc4ccccc34)nc12
InChIInChI=1S/C15H11N5O5S/c21-14(22)10-5-3-7-20-13(10)16-15(17-20)19-26(23,24)8-11-9-4-1-2-6-12(9)25-18-11/h1-7H,8H2,(H,17,19)(H,21,22)
InChIKeyCLMVVYLOTBIFDD-UHFFFAOYSA-N
XLogP1.51
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The IUPAC name of 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (CID 167802547) is 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The canonical SMILES for 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is O=C(O)c1cccn2nc(NS(=O)(=O)Cc3noc4ccccc34)nc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The InChIKey is CLMVVYLOTBIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O5S/c21-14(22)10-5-3-7-20-13(10)16-15(17-20)19-26(23,24)8-11-9-4-1-2-6-12(9)25-18-11/h1-7H,8H2,(H,17,19)(H,21,22).
What are the key properties of 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid has a molecular weight of 373.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 167802547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).