3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid

C15H15N3O3 — CID 115931936

IUPAC3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCc1cc(C(C)n2nnc3cccc(C(=O)O)c32)c(C)o1
InChIInChI=1S/C15H15N3O3/c1-8-7-12(10(3)21-8)9(2)18-14-11(15(19)20)5-4-6-13(14)16-17-18/h4-7,9H,1-3H3,(H,19,20)
InChIKeyGCBWBGPIOLIJCP-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.95
Rot. Bonds3

About 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid

3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid (PubChem CID 115931936) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
PubChem CID115931936
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
SMILESCc1cc(C(C)n2nnc3cccc(C(=O)O)c32)c(C)o1
InChIInChI=1S/C15H15N3O3/c1-8-7-12(10(3)21-8)9(2)18-14-11(15(19)20)5-4-6-13(14)16-17-18/h4-7,9H,1-3H3,(H,19,20)
InChIKeyGCBWBGPIOLIJCP-UHFFFAOYSA-N
XLogP2.95
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
CID 112576654
3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115931890
2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid
CID 83895523
2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
CID 103246125
2-amino-2-(3-propan-2-ylbenzotriazol-4-yl)acetic acid
CID 83896051
2-[1-(2,5-dimethylfuran-3-yl)ethyl]pyrazol-3-amine
CID 43121456
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid (CID 115931936) is 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid is Cc1cc(C(C)n2nnc3cccc(C(=O)O)c32)c(C)o1.
What is the InChIKey of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid?
The InChIKey is GCBWBGPIOLIJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-8-7-12(10(3)21-8)9(2)18-14-11(15(19)20)5-4-6-13(14)16-17-18/h4-7,9H,1-3H3,(H,19,20).
What are the key properties of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid?
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).