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

C9H15N3O3 — CID 136982185

IUPAC3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)(C)n1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-9(2,3)12-8(15)10-6(11-12)4-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H,10,11,15)
InChIKeyMAIUGBXKNHGSNO-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.34
Rot. Bonds3

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

3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136982185) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136982185
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)(C)n1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-9(2,3)12-8(15)10-6(11-12)4-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H,10,11,15)
InChIKeyMAIUGBXKNHGSNO-UHFFFAOYSA-N
XLogP0.34
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
CID 136731869
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
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062
2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982063
3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982166

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136982185) is 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is CC(C)(C)n1nc(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is MAIUGBXKNHGSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)12-8(15)10-6(11-12)4-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H,10,11,15).
What are the key properties of 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136982185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).