4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid

C6H4N4O3 — CID 136922812

IUPAC4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1-c1cnc[nH]1
InChIInChI=1S/C6H4N4O3/c11-6(12)5-4(9-13-10-5)3-1-7-2-8-3/h1-2H,(H,7,8)(H,11,12)
InChIKeyAOXPJAHYCYBAJJ-UHFFFAOYSA-N
MW180.12 g/mol
LogP0.16
Rot. Bonds2

About 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid

4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 136922812) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID136922812
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1-c1cnc[nH]1
InChIInChI=1S/C6H4N4O3/c11-6(12)5-4(9-13-10-5)3-1-7-2-8-3/h1-2H,(H,7,8)(H,11,12)
InChIKeyAOXPJAHYCYBAJJ-UHFFFAOYSA-N
XLogP0.16
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid (CID 136922812) is 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1-c1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is AOXPJAHYCYBAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-6(12)5-4(9-13-10-5)3-1-7-2-8-3/h1-2H,(H,7,8)(H,11,12).
What are the key properties of 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 180.12 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 136922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).