5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H8N4O3 — CID 117393454

IUPAC5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-n3nccn3)c2)on1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-15-10)8-2-1-3-9(6-8)16-13-4-5-14-16/h1-7H,(H,17,18)
InChIKeyQDJDWGMDMSFMPR-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.62
Rot. Bonds3

About 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117393454) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117393454
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-n3nccn3)c2)on1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-15-10)8-2-1-3-9(6-8)16-13-4-5-14-16/h1-7H,(H,17,18)
InChIKeyQDJDWGMDMSFMPR-UHFFFAOYSA-N
XLogP1.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(triazol-2-yl)phenyl]-1,2-oxazol-3-amine
CID 117326394
5-[3-(2-oxo-1H-imidazol-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430548
5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430489
5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117407262
5-(3-fluoro-4-pyrazol-1-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117435249
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-(1-methylindazol-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117359203
5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393453
5-(1-benzofuran-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117329817
5-(1,2-benzoxazol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117331927
5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159

Frequently Asked Questions

What is the IUPAC name of 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117393454) is 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc(-n3nccn3)c2)on1.
What is the InChIKey of 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is QDJDWGMDMSFMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-15-10)8-2-1-3-9(6-8)16-13-4-5-14-16/h1-7H,(H,17,18).
What are the key properties of 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117393454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).