3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid

C15H19N3O2 — CID 115931960

IUPAC3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
SMILESCC(C1CCCCC1)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H19N3O2/c1-10(11-6-3-2-4-7-11)18-14-12(15(19)20)8-5-9-13(14)16-17-18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyTUMMRODZEVEAIR-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.27
Rot. Bonds3

About 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid

3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid (PubChem CID 115931960) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
PubChem CID115931960
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
SMILESCC(C1CCCCC1)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C15H19N3O2/c1-10(11-6-3-2-4-7-11)18-14-12(15(19)20)8-5-9-13(14)16-17-18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20)
InChIKeyTUMMRODZEVEAIR-UHFFFAOYSA-N
XLogP3.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
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-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115931890
3-(2,2-dimethylcyclopropyl)benzotriazole-4-carboxylic acid
CID 112576687
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932914
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid (CID 115931960) is 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid is CC(C1CCCCC1)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid?
The InChIKey is TUMMRODZEVEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(11-6-3-2-4-7-11)18-14-12(15(19)20)8-5-9-13(14)16-17-18/h5,8-11H,2-4,6-7H2,1H3,(H,19,20).
What are the key properties of 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid?
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).