2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

C12H13N3O2S — CID 117135997

IUPAC2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(C3CCSCC3)nc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-2-1-5-15-11(9)13-10(14-15)8-3-6-18-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,16,17)
InChIKeyVRNYPKVDNSQQTM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.04
Rot. Bonds2

About 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (PubChem CID 117135997) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
PubChem CID117135997
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(C3CCSCC3)nc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-2-1-5-15-11(9)13-10(14-15)8-3-6-18-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,16,17)
InChIKeyVRNYPKVDNSQQTM-UHFFFAOYSA-N
XLogP2.04
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The IUPAC name of 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (CID 117135997) is 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The canonical SMILES for 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is O=C(O)c1cccn2nc(C3CCSCC3)nc12.
What is the InChIKey of 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The InChIKey is VRNYPKVDNSQQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)9-2-1-5-15-11(9)13-10(14-15)8-3-6-18-7-4-8/h1-2,5,8H,3-4,6-7H2,(H,16,17).
What are the key properties of 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117135997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).