3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid

C13H9N3O3 — CID 107410226

IUPAC3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1-n1cn[nH]c1=O
InChIInChI=1S/C13H9N3O3/c17-12(18)10-5-8-3-1-2-4-9(8)6-11(10)16-7-14-15-13(16)19/h1-7H,(H,15,19)(H,17,18)
InChIKeyNFMWAWFEFLWSBU-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.41
Rot. Bonds2

About 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid

3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid (PubChem CID 107410226) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
PubChem CID107410226
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2cc1-n1cn[nH]c1=O
InChIInChI=1S/C13H9N3O3/c17-12(18)10-5-8-3-1-2-4-9(8)6-11(10)16-7-14-15-13(16)19/h1-7H,(H,15,19)(H,17,18)
InChIKeyNFMWAWFEFLWSBU-UHFFFAOYSA-N
XLogP1.41
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-1-ylnaphthalene-2-carboxylic acid
CID 79679992
2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
CID 107410233
calcium;bis(3-carboxynaphthalen-2-olate);trihydrate
CID 54746328
zinc;bis(3-carboxynaphthalen-2-olate);dihydrate
CID 54706140
3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 107410338
3-(2-methylazetidin-1-yl)naphthalene-2-carboxylic acid
CID 79686408
3-(2-fluorophenyl)naphthalene-2-carboxylic acid
CID 171127463
3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid
CID 79690192
3-iodonaphthalene-2-carboxylic acid
CID 11460714
3-carboniodidoylnaphthalene-2-carboxylic acid
CID 154947844
CID 69256301
CID 69256301
3-hydrazinylnaphthalene-2-carboxylic acid
CID 4738853

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid (CID 107410226) is 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1-n1cn[nH]c1=O.
What is the InChIKey of 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid?
The InChIKey is NFMWAWFEFLWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-12(18)10-5-8-3-1-2-4-9(8)6-11(10)16-7-14-15-13(16)19/h1-7H,(H,15,19)(H,17,18).
What are the key properties of 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid?
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 107410226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).