3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid

C15H20N4O2 — CID 82771061

IUPAC3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)N1CCCCC1
InChIInChI=1S/C15H20N4O2/c1-11(18-7-3-2-4-8-18)10-19-14-9-12(15(20)21)5-6-13(14)16-17-19/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyGIRPQBDUTKYVDI-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.00
Rot. Bonds4

About 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid

3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 82771061) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
PubChem CID82771061
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)N1CCCCC1
InChIInChI=1S/C15H20N4O2/c1-11(18-7-3-2-4-8-18)10-19-14-9-12(15(20)21)5-6-13(14)16-17-19/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)
InChIKeyGIRPQBDUTKYVDI-UHFFFAOYSA-N
XLogP2.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
3-[(1-methylpiperidin-3-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784140
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
1-(pyrrolidin-1-ylmethyl)benzotriazole-5-carboxylic acid
CID 3717787
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid (CID 82771061) is 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid is CC(Cn1nnc2ccc(C(=O)O)cc21)N1CCCCC1.
What is the InChIKey of 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is GIRPQBDUTKYVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(18-7-3-2-4-8-18)10-19-14-9-12(15(20)21)5-6-13(14)16-17-19/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21).
What are the key properties of 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid?
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82771061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).