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

C9H9N3O3 — CID 82470385

IUPAC3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C9H9N3O3/c13-8(14)4-3-7-10-9(12-11-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,13,14)(H,10,11,12)
InChIKeySKNMWCYFXWCZFA-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.08
Rot. Bonds4

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

3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 82470385) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID82470385
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccco2)n[nH]1
InChIInChI=1S/C9H9N3O3/c13-8(14)4-3-7-10-9(12-11-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,13,14)(H,10,11,12)
InChIKeySKNMWCYFXWCZFA-UHFFFAOYSA-N
XLogP1.08
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 82470385) is 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccco2)n[nH]1.
What is the InChIKey of 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is SKNMWCYFXWCZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-8(14)4-3-7-10-9(12-11-7)6-2-1-5-15-6/h1-2,5H,3-4H2,(H,13,14)(H,10,11,12).
What are the key properties of 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid?
3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 207.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 82470385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).