3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid

C9H13N3O3 — CID 136982166

IUPAC3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CCC2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(14)5-4-7-10-9(15)12(11-7)6-2-1-3-6/h6H,1-5H2,(H,13,14)(H,10,11,15)
InChIKeyQPQJGHLBFXOXEU-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.31
Rot. Bonds4

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

3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136982166) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136982166
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESO=C(O)CCc1nn(C2CCC2)c(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c13-8(14)5-4-7-10-9(15)12(11-7)6-2-1-3-6/h6H,1-5H2,(H,13,14)(H,10,11,15)
InChIKeyQPQJGHLBFXOXEU-UHFFFAOYSA-N
XLogP0.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136965979
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136966030
3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982049
2-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982050
2-cyclobutyl-5-(3-hydroxypropyl)-4H-1,2,4-triazol-3-one
CID 136982052
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062
3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982185
3-(1-cyclopentyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136999624
3-(1-cyclohexyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 137015126

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136982166) is 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is O=C(O)CCc1nn(C2CCC2)c(=O)[nH]1.
What is the InChIKey of 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is QPQJGHLBFXOXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-8(14)5-4-7-10-9(15)12(11-7)6-2-1-3-6/h6H,1-5H2,(H,13,14)(H,10,11,15).
What are the key properties of 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136982166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).