3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid

C15H13N3O2S — CID 82769522

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(C3CCCc4sccc43)c2c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)9-4-5-11-13(8-9)18(17-16-11)12-2-1-3-14-10(12)6-7-21-14/h4-8,12H,1-3H2,(H,19,20)
InChIKeyVQPIRYTYPSYLIN-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.12
Rot. Bonds2

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid (PubChem CID 82769522) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
PubChem CID82769522
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(C3CCCc4sccc43)c2c1
InChIInChI=1S/C15H13N3O2S/c19-15(20)9-4-5-11-13(8-9)18(17-16-11)12-2-1-3-14-10(12)6-7-21-14/h4-8,12H,1-3H2,(H,19,20)
InChIKeyVQPIRYTYPSYLIN-UHFFFAOYSA-N
XLogP3.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid (CID 82769522) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(C3CCCc4sccc43)c2c1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid?
The InChIKey is VQPIRYTYPSYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)9-4-5-11-13(8-9)18(17-16-11)12-2-1-3-14-10(12)6-7-21-14/h4-8,12H,1-3H2,(H,19,20).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid?
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82769522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).