3-(benzotriazol-1-yl)pyridine-4-carboxylic acid

C12H8N4O2 — CID 113269774

IUPAC3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-n1nnc2ccccc21
InChIInChI=1S/C12H8N4O2/c17-12(18)8-5-6-13-7-11(8)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,17,18)
InChIKeyHOEFMHJZZYIQCO-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.51
Rot. Bonds2

About 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid

3-(benzotriazol-1-yl)pyridine-4-carboxylic acid (PubChem CID 113269774) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
PubChem CID113269774
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-n1nnc2ccccc21
InChIInChI=1S/C12H8N4O2/c17-12(18)8-5-6-13-7-11(8)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,17,18)
InChIKeyHOEFMHJZZYIQCO-UHFFFAOYSA-N
XLogP1.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid (CID 113269774) is 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1-n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is HOEFMHJZZYIQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-12(18)8-5-6-13-7-11(8)16-10-4-2-1-3-9(10)14-15-16/h1-7H,(H,17,18).
What are the key properties of 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid?
3-(benzotriazol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 113269774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).