3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid

C14H12N4O2 — CID 82783788

IUPAC3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
SMILESCC(c1cccnc1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H12N4O2/c1-9(11-3-2-6-15-8-11)18-13-7-10(14(19)20)4-5-12(13)16-17-18/h2-9H,1H3,(H,19,20)
InChIKeyCYYSYRNXQIUNSF-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.13
Rot. Bonds3

About 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid

3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid (PubChem CID 82783788) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
PubChem CID82783788
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid
SMILESCC(c1cccnc1)n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H12N4O2/c1-9(11-3-2-6-15-8-11)18-13-7-10(14(19)20)4-5-12(13)16-17-18/h2-9H,1H3,(H,19,20)
InChIKeyCYYSYRNXQIUNSF-UHFFFAOYSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid (CID 82783788) is 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid is CC(c1cccnc1)n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid?
The InChIKey is CYYSYRNXQIUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9(11-3-2-6-15-8-11)18-13-7-10(14(19)20)4-5-12(13)16-17-18/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid?
3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-3-ylethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82783788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).