3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid

C14H18N4O2 — CID 115931921

IUPAC3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(CCN3CCCCC3)c12
InChIInChI=1S/C14H18N4O2/c19-14(20)11-5-4-6-12-13(11)18(16-15-12)10-9-17-7-2-1-3-8-17/h4-6H,1-3,7-10H2,(H,19,20)
InChIKeyGABBNSJNJYARJO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.62
Rot. Bonds4

About 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid

3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid (PubChem CID 115931921) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
PubChem CID115931921
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
SMILESO=C(O)c1cccc2nnn(CCN3CCCCC3)c12
InChIInChI=1S/C14H18N4O2/c19-14(20)11-5-4-6-12-13(11)18(16-15-12)10-9-17-7-2-1-3-8-17/h4-6H,1-3,7-10H2,(H,19,20)
InChIKeyGABBNSJNJYARJO-UHFFFAOYSA-N
XLogP1.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylphenyl)ethyl]benzotriazole-4-carboxylic acid
CID 115932035
3-cycloheptylbenzotriazole-4-carboxylic acid
CID 112576616
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-(2,2,3,3-tetrafluoropropyl)benzotriazole-4-carboxylic acid
CID 106293446
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-[3-(dimethylamino)-2,2-dimethylpropyl]benzotriazole-4-carboxylic acid
CID 115931807
3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
CID 115931991

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid (CID 115931921) is 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid is O=C(O)c1cccc2nnn(CCN3CCCCC3)c12.
What is the InChIKey of 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid?
The InChIKey is GABBNSJNJYARJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-14(20)11-5-4-6-12-13(11)18(16-15-12)10-9-17-7-2-1-3-8-17/h4-6H,1-3,7-10H2,(H,19,20).
What are the key properties of 3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid?
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.62, 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-ylethyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115931921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).