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

C7H11N3O3 — CID 136966030

IUPAC3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCCn1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-2-10-7(13)8-5(9-10)3-4-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,13)
InChIKeyOFUJQRPRRNMOIS-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.39
Rot. Bonds4

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

3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136966030) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136966030
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCCn1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-2-10-7(13)8-5(9-10)3-4-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,13)
InChIKeyOFUJQRPRRNMOIS-UHFFFAOYSA-N
XLogP-0.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313192
3-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313218
3-(5-oxo-3-propan-2-yl-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313252
2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965978
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136965979
2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966031
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
3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982166
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-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136966030) is 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is CCn1nc(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is OFUJQRPRRNMOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-2-10-7(13)8-5(9-10)3-4-6(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,13).
What are the key properties of 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136966030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).