methyl 3-oxo-3-(2H-triazol-4-yl)propanoate

C6H7N3O3 — CID 82652977

IUPACmethyl 3-oxo-3-(2H-triazol-4-yl)propanoate
SMILESCOC(=O)CC(=O)c1cn[nH]n1
InChIInChI=1S/C6H7N3O3/c1-12-6(11)2-5(10)4-3-7-9-8-4/h3H,2H2,1H3,(H,7,8,9)
InChIKeyRJGGPNIDUNXKBA-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.45
Rot. Bonds3

About methyl 3-oxo-3-(2H-triazol-4-yl)propanoate

methyl 3-oxo-3-(2H-triazol-4-yl)propanoate (PubChem CID 82652977) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl 3-oxo-3-(2H-triazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(2H-triazol-4-yl)propanoate
PubChem CID82652977
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Namemethyl 3-oxo-3-(2H-triazol-4-yl)propanoate
SMILESCOC(=O)CC(=O)c1cn[nH]n1
InChIInChI=1S/C6H7N3O3/c1-12-6(11)2-5(10)4-3-7-9-8-4/h3H,2H2,1H3,(H,7,8,9)
InChIKeyRJGGPNIDUNXKBA-UHFFFAOYSA-N
XLogP-0.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-(2H-triazol-4-yl)propanoate?
The IUPAC name of methyl 3-oxo-3-(2H-triazol-4-yl)propanoate (CID 82652977) is methyl 3-oxo-3-(2H-triazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(2H-triazol-4-yl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(2H-triazol-4-yl)propanoate is COC(=O)CC(=O)c1cn[nH]n1.
What is the InChIKey of methyl 3-oxo-3-(2H-triazol-4-yl)propanoate?
The InChIKey is RJGGPNIDUNXKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-12-6(11)2-5(10)4-3-7-9-8-4/h3H,2H2,1H3,(H,7,8,9).
What are the key properties of methyl 3-oxo-3-(2H-triazol-4-yl)propanoate?
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate has a molecular weight of 169.14 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(2H-triazol-4-yl)propanoate is sourced from PubChem (CID 82652977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).