1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid

C11H7N3O2S — CID 65475874

IUPAC1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C11H7N3O2S/c15-11(16)9-6-14(13-12-9)8-1-2-10-7(5-8)3-4-17-10/h1-6H,(H,15,16)
InChIKeyASXVMLWEKUUPCQ-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.18
Rot. Bonds2

About 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid

1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid (PubChem CID 65475874) has the molecular formula C11H7N3O2S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid
PubChem CID65475874
Molecular FormulaC11H7N3O2S
Molecular Weight245.26 g/mol
Exact Mass245.03
IUPAC Name1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C11H7N3O2S/c15-11(16)9-6-14(13-12-9)8-1-2-10-7(5-8)3-4-17-10/h1-6H,(H,15,16)
InChIKeyASXVMLWEKUUPCQ-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid (CID 65475874) is 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc3sccc3c2)nn1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid?
The InChIKey is ASXVMLWEKUUPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S/c15-11(16)9-6-14(13-12-9)8-1-2-10-7(5-8)3-4-17-10/h1-6H,(H,15,16).
What are the key properties of 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid?
1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 65475874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).