methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate

C6H9N3O3 — CID 135634303

IUPACmethyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate
SMILESCOC(=O)CCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11)
InChIKeyCLEQRSHTWUEVSF-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.80
Rot. Bonds3

About methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate

methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate (PubChem CID 135634303) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate
PubChem CID135634303
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate
SMILESCOC(=O)CCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11)
InChIKeyCLEQRSHTWUEVSF-UHFFFAOYSA-N
XLogP-0.80
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate 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-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid
CID 135633755
3-(3-Methoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136272084
Methyl 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetate
CID 136292818
Ethyl 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetate
CID 136292822
2-Methyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)butanoic acid
CID 136731869
Dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate
CID 154734181

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate (CID 135634303) is methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate is COC(=O)CCc1n[nH]c(=O)[nH]1.
What is the InChIKey of methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate?
The InChIKey is CLEQRSHTWUEVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-5(10)3-2-4-7-6(11)9-8-4/h2-3H2,1H3,(H2,7,8,9,11).
What are the key properties of methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate?
methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate has a molecular weight of 171.16 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 135634303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).