1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid

C16H21N3O2 — CID 115541866

IUPAC1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
SMILESCCC(C1CCCCC1)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21N3O2/c1-2-13(11-7-4-3-5-8-11)19-14-10-6-9-12(16(20)21)15(14)17-18-19/h6,9-11,13H,2-5,7-8H2,1H3,(H,20,21)
InChIKeyAMIAMXJAPWQECX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.66
Rot. Bonds4

About 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid

1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid (PubChem CID 115541866) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
PubChem CID115541866
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
SMILESCCC(C1CCCCC1)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21N3O2/c1-2-13(11-7-4-3-5-8-11)19-14-10-6-9-12(16(20)21)15(14)17-18-19/h6,9-11,13H,2-5,7-8H2,1H3,(H,20,21)
InChIKeyAMIAMXJAPWQECX-UHFFFAOYSA-N
XLogP3.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
CID 115541595
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid (CID 115541866) is 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid is CCC(C1CCCCC1)n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid?
The InChIKey is AMIAMXJAPWQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-13(11-7-4-3-5-8-11)19-14-10-6-9-12(16(20)21)15(14)17-18-19/h6,9-11,13H,2-5,7-8H2,1H3,(H,20,21).
What are the key properties of 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid?
1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).