1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid

C15H15N3O2S — CID 80522432

IUPAC1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)(Cn1nnc2cc(C(=O)O)ccc21)c1cccs1
InChIInChI=1S/C15H15N3O2S/c1-15(2,13-4-3-7-21-13)9-18-12-6-5-10(14(19)20)8-11(12)16-17-18/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGWGGCIVHOIRLJQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.17
Rot. Bonds4

About 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid

1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 80522432) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
PubChem CID80522432
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)(Cn1nnc2cc(C(=O)O)ccc21)c1cccs1
InChIInChI=1S/C15H15N3O2S/c1-15(2,13-4-3-7-21-13)9-18-12-6-5-10(14(19)20)8-11(12)16-17-18/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGWGGCIVHOIRLJQ-UHFFFAOYSA-N
XLogP3.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid (CID 80522432) is 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid is CC(C)(Cn1nnc2cc(C(=O)O)ccc21)c1cccs1.
What is the InChIKey of 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is GWGGCIVHOIRLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-15(2,13-4-3-7-21-13)9-18-12-6-5-10(14(19)20)8-11(12)16-17-18/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid?
1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-thiophen-2-ylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 80522432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).