1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid

C15H19N3O2 — CID 115541950

IUPAC1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
SMILESCC1CCCCCC1n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19N3O2/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(15(19)20)14(13)16-17-18/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,19,20)
InChIKeyOSSAYQUJNMBDSR-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.27
Rot. Bonds2

About 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid

1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid (PubChem CID 115541950) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
PubChem CID115541950
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
SMILESCC1CCCCCC1n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C15H19N3O2/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(15(19)20)14(13)16-17-18/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,19,20)
InChIKeyOSSAYQUJNMBDSR-UHFFFAOYSA-N
XLogP3.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
1-(2,2-dimethyloxan-4-yl)benzotriazole-4-carboxylic acid
CID 83028566
1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
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-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
2-methyl-1-[(2-methylcyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 107420058
1-(thiolan-2-ylmethyl)benzotriazole-4-carboxylic acid
CID 115541979
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid (CID 115541950) is 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid is CC1CCCCCC1n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid?
The InChIKey is OSSAYQUJNMBDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-6-3-2-4-8-12(10)18-13-9-5-7-11(15(19)20)14(13)16-17-18/h5,7,9-10,12H,2-4,6,8H2,1H3,(H,19,20).
What are the key properties of 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid?
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).