6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C14H8N4O2S — CID 167849073

IUPAC6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(-c3ccc4ccsc4c3)cn2n1
InChIInChI=1S/C14H8N4O2S/c19-13(20)12-16-14-15-6-10(7-18(14)17-12)9-2-1-8-3-4-21-11(8)5-9/h1-7H,(H,19,20)
InChIKeyYPGPUIXJDBEJMF-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.70
Rot. Bonds2

About 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 167849073) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID167849073
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(-c3ccc4ccsc4c3)cn2n1
InChIInChI=1S/C14H8N4O2S/c19-13(20)12-16-14-15-6-10(7-18(14)17-12)9-2-1-8-3-4-21-11(8)5-9/h1-7H,(H,19,20)
InChIKeyYPGPUIXJDBEJMF-UHFFFAOYSA-N
XLogP2.70
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 167849073) is 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2ncc(-c3ccc4ccsc4c3)cn2n1.
What is the InChIKey of 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is YPGPUIXJDBEJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c19-13(20)12-16-14-15-6-10(7-18(14)17-12)9-2-1-8-3-4-21-11(8)5-9/h1-7H,(H,19,20).
What are the key properties of 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167849073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).