dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate

C8H11N3O5 — CID 154734181

IUPACdimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1n[nH]c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C8H11N3O5/c1-15-6(12)4(7(13)16-2)3-5-9-8(14)11-10-5/h4H,3H2,1-2H3,(H2,9,10,11,14)
InChIKeyYCOFGDFGQUMAKJ-UHFFFAOYSA-N
MW229.19 g/mol
LogP-1.40
Rot. Bonds4

About dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate

dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate (PubChem CID 154734181) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate
PubChem CID154734181
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Namedimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1n[nH]c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C8H11N3O5/c1-15-6(12)4(7(13)16-2)3-5-9-8(14)11-10-5/h4H,3H2,1-2H3,(H2,9,10,11,14)
InChIKeyYCOFGDFGQUMAKJ-UHFFFAOYSA-N
XLogP-1.40
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-hydroxy-1H-1,2,4-triazol-3-yl)propanoate
CID 135634303

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate (CID 154734181) is dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate is COC(=O)C(Cc1n[nH]c(=O)[nH]1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate?
The InChIKey is YCOFGDFGQUMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-15-6(12)4(7(13)16-2)3-5-9-8(14)11-10-5/h4H,3H2,1-2H3,(H2,9,10,11,14).
What are the key properties of dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate?
dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate has a molecular weight of 229.19 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 154734181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).