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

C12H8N4O3 — CID 117393461

IUPAC3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3cncn3)cc2)no1
InChIInChI=1S/C12H8N4O3/c17-12(18)11-5-10(15-19-11)8-1-3-9(4-2-8)16-7-13-6-14-16/h1-7H,(H,17,18)
InChIKeySMVJTKNENVATJI-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.62
Rot. Bonds3

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

3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117393461) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117393461
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3cncn3)cc2)no1
InChIInChI=1S/C12H8N4O3/c17-12(18)11-5-10(15-19-11)8-1-3-9(4-2-8)16-7-13-6-14-16/h1-7H,(H,17,18)
InChIKeySMVJTKNENVATJI-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-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 117393461) is 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(-n3cncn3)cc2)no1.
What is the InChIKey of 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is SMVJTKNENVATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c17-12(18)11-5-10(15-19-11)8-1-3-9(4-2-8)16-7-13-6-14-16/h1-7H,(H,17,18).
What are the key properties of 3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(1,2,4-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-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117393461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).