1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid

C15H15N3O2S — CID 115541794

IUPAC1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
SMILESCCCC(c1cccs1)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H15N3O2S/c1-2-5-11(13-8-4-9-21-13)18-12-7-3-6-10(15(19)20)14(12)16-17-18/h3-4,6-9,11H,2,5H2,1H3,(H,19,20)
InChIKeyCXTUTVJYVTXRFR-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.58
Rot. Bonds5

About 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid

1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid (PubChem CID 115541794) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
PubChem CID115541794
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
SMILESCCCC(c1cccs1)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H15N3O2S/c1-2-5-11(13-8-4-9-21-13)18-12-7-3-6-10(15(19)20)14(12)16-17-18/h3-4,6-9,11H,2,5H2,1H3,(H,19,20)
InChIKeyCXTUTVJYVTXRFR-UHFFFAOYSA-N
XLogP3.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
CID 115933112
1-(1-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543091
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
CID 54962875
3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 107111959
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478

Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid (CID 115541794) is 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid is CCCC(c1cccs1)n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid?
The InChIKey is CXTUTVJYVTXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-5-11(13-8-4-9-21-13)18-12-7-3-6-10(15(19)20)14(12)16-17-18/h3-4,6-9,11H,2,5H2,1H3,(H,19,20).
What are the key properties of 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid?
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).