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

C7H7N5O3 — CID 29078367

IUPAC3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C7H7N5O3/c13-5(14)2-1-4-10-7(12-15-4)6-8-3-9-11-6/h3H,1-2H2,(H,13,14)(H,8,9,11)
InChIKeyDUIBXJOZTRZEFT-UHFFFAOYSA-N
MW209.16 g/mol
LogP-0.13
Rot. Bonds4

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

3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 29078367) has the molecular formula C7H7N5O3 and a molecular weight of 209.16 g/mol. Its IUPAC name is 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID29078367
Molecular FormulaC7H7N5O3
Molecular Weight209.16 g/mol
Exact Mass209.05
IUPAC Name3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C7H7N5O3/c13-5(14)2-1-4-10-7(12-15-4)6-8-3-9-11-6/h3H,1-2H2,(H,13,14)(H,8,9,11)
InChIKeyDUIBXJOZTRZEFT-UHFFFAOYSA-N
XLogP-0.13
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 29078367) is 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is DUIBXJOZTRZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O3/c13-5(14)2-1-4-10-7(12-15-4)6-8-3-9-11-6/h3H,1-2H2,(H,13,14)(H,8,9,11).
What are the key properties of 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 209.16 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 29078367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).