2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid

C9H9N3O4 — CID 56861241

IUPAC2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)n1c(-c2ccco2)n[nH]c1=O
InChIInChI=1S/C9H9N3O4/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)
InChIKeyBJPCQPXDSNUXEY-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.48
Rot. Bonds3

About 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid

2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid (PubChem CID 56861241) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
PubChem CID56861241
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
SMILESCC(C(=O)O)n1c(-c2ccco2)n[nH]c1=O
InChIInChI=1S/C9H9N3O4/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)
InChIKeyBJPCQPXDSNUXEY-UHFFFAOYSA-N
XLogP0.48
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(furan-2-yl)benzimidazol-1-yl]butan-2-one
CID 17000250
3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046032
3-(furan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843761
5-(furan-2-yl)-1-[(1S)-1-phenylethyl]-3H-imidazo[4,5-b]pyrazin-2-one
CID 126475470
2-[3-[[4-(furan-2-yl)pyrimidin-2-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504259
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
2-[6-(furan-2-yl)-2-methyl-1H-imidazo[1,2-a]imidazol-3-yl]acetic acid
CID 82385288
6-(furan-2-yl)-2-methylpyrimidine-4-carboxylic acid
CID 121206884
4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 98148543
2-[4-[[4-(furan-2-yl)pyrimidin-2-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504692
2-[(5E)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid
CID 59441520
2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid
CID 100925747

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid (CID 56861241) is 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid is CC(C(=O)O)n1c(-c2ccco2)n[nH]c1=O.
What is the InChIKey of 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
The InChIKey is BJPCQPXDSNUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14).
What are the key properties of 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid?
2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid has a molecular weight of 223.19 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid is sourced from PubChem (CID 56861241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).