5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H8N4O3 — CID 117393453

IUPAC5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3ccnn3)cc2)on1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-14-10)8-1-3-9(4-2-8)16-6-5-13-15-16/h1-7H,(H,17,18)
InChIKeyLPXYMSJQEJPDBH-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.62
Rot. Bonds3

About 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117393453) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117393453
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3ccnn3)cc2)on1
InChIInChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-14-10)8-1-3-9(4-2-8)16-6-5-13-15-16/h1-7H,(H,17,18)
InChIKeyLPXYMSJQEJPDBH-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

1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 117426104
5-[4-(4-methylpyrazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117426069
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
5-[4-(carbamoylamino)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117369563
5-[4-(2-hydroxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111153
5-(3-fluoro-4-pyrazol-1-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117435249
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393454
5-[4-(4-fluorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
CID 131955030
5-[4-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111151
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679
5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111196
5-phenyl-N'-[4-(tetrazol-1-yl)benzoyl]-1,2-oxazole-3-carbohydrazide
CID 39429005

Frequently Asked Questions

What is the IUPAC name of 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117393453) is 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(-n3ccnn3)cc2)on1.
What is the InChIKey of 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is LPXYMSJQEJPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12(18)10-7-11(19-14-10)8-1-3-9(4-2-8)16-6-5-13-15-16/h1-7H,(H,17,18).
What are the key properties of 5-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-(triazol-1-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-[4-(triazol-1-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117393453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).