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

C8H13N3O3 — CID 136982062

IUPAC3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)n1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-5(2)11-8(14)9-6(10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,14)
InChIKeyAKUPTHJYGRLOOP-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.17
Rot. Bonds4

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

3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136982062) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136982062
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(C)n1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-5(2)11-8(14)9-6(10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,14)
InChIKeyAKUPTHJYGRLOOP-UHFFFAOYSA-N
XLogP0.17
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313218
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
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136966030
2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966031
5-(3-hydroxypropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136966033
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
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-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136982062) is 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid is CC(C)n1nc(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is AKUPTHJYGRLOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(2)11-8(14)9-6(10-11)3-4-7(12)13/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,14).
What are the key properties of 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).