3-hexan-3-ylbenzotriazole-4-carboxylic acid

C13H17N3O2 — CID 112576695

IUPAC3-hexan-3-ylbenzotriazole-4-carboxylic acid
SMILESCCCC(CC)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H17N3O2/c1-3-6-9(4-2)16-12-10(13(17)18)7-5-8-11(12)14-15-16/h5,7-9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyMGONXVPLELSBQA-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.88
Rot. Bonds5

About 3-hexan-3-ylbenzotriazole-4-carboxylic acid

3-hexan-3-ylbenzotriazole-4-carboxylic acid (PubChem CID 112576695) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-hexan-3-ylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-hexan-3-ylbenzotriazole-4-carboxylic acid
PubChem CID112576695
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-hexan-3-ylbenzotriazole-4-carboxylic acid
SMILESCCCC(CC)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H17N3O2/c1-3-6-9(4-2)16-12-10(13(17)18)7-5-8-11(12)14-15-16/h5,7-9H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyMGONXVPLELSBQA-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
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-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115931890
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726

Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-ylbenzotriazole-4-carboxylic acid?
The IUPAC name of 3-hexan-3-ylbenzotriazole-4-carboxylic acid (CID 112576695) is 3-hexan-3-ylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-hexan-3-ylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 3-hexan-3-ylbenzotriazole-4-carboxylic acid is CCCC(CC)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-hexan-3-ylbenzotriazole-4-carboxylic acid?
The InChIKey is MGONXVPLELSBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-6-9(4-2)16-12-10(13(17)18)7-5-8-11(12)14-15-16/h5,7-9H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-hexan-3-ylbenzotriazole-4-carboxylic acid?
3-hexan-3-ylbenzotriazole-4-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-ylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).