methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate

C7H9N3O3 — CID 59864663

IUPACmethyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)nn1
InChIInChI=1S/C7H9N3O3/c1-10-4-5(8-9-10)6(11)3-7(12)13-2/h4H,3H2,1-2H3
InChIKeyJSIQBZAUNGGOKR-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.44
Rot. Bonds3

About methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate

methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate (PubChem CID 59864663) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate
PubChem CID59864663
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Namemethyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cn(C)nn1
InChIInChI=1S/C7H9N3O3/c1-10-4-5(8-9-10)6(11)3-7(12)13-2/h4H,3H2,1-2H3
InChIKeyJSIQBZAUNGGOKR-UHFFFAOYSA-N
XLogP-0.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methyltriazol-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate (CID 59864663) is methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cn(C)nn1.
What is the InChIKey of methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate?
The InChIKey is JSIQBZAUNGGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-10-4-5(8-9-10)6(11)3-7(12)13-2/h4H,3H2,1-2H3.
What are the key properties of methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate?
methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate has a molecular weight of 183.17 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyltriazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 59864663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).