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

C12H8N4O3 — CID 117393464

IUPAC3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-n3ccnn3)c2)no1
InChIInChI=1S/C12H8N4O3/c17-12(18)11-7-10(14-19-11)8-2-1-3-9(6-8)16-5-4-13-15-16/h1-7H,(H,17,18)
InChIKeyGACBDVJQGQUNPC-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.62
Rot. Bonds3

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

3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117393464) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117393464
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(-n3ccnn3)c2)no1
InChIInChI=1S/C12H8N4O3/c17-12(18)11-7-10(14-19-11)8-2-1-3-9(6-8)16-5-4-13-15-16/h1-7H,(H,17,18)
InChIKeyGACBDVJQGQUNPC-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117393464) is 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc(-n3ccnn3)c2)no1.
What is the InChIKey of 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is GACBDVJQGQUNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12(18)11-7-10(14-19-11)8-2-1-3-9(6-8)16-5-4-13-15-16/h1-7H,(H,17,18).
What are the key properties of 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-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 3-[3-(triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117393464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).