ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate

C9H13N3O3 — CID 140993818

IUPACethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
SMILESCCOC(=O)C(=O)CCCn1cncn1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)8(13)4-3-5-12-7-10-6-11-12/h6-7H,2-5H2,1H3
InChIKeyJTPXHNOTVUYFJS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.19
Rot. Bonds6

About ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate

ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate (PubChem CID 140993818) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
PubChem CID140993818
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
SMILESCCOC(=O)C(=O)CCCn1cncn1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)8(13)4-3-5-12-7-10-6-11-12/h6-7H,2-5H2,1H3
InChIKeyJTPXHNOTVUYFJS-UHFFFAOYSA-N
XLogP0.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate?
The IUPAC name of ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate (CID 140993818) is ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate?
The canonical SMILES for ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate is CCOC(=O)C(=O)CCCn1cncn1.
What is the InChIKey of ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate?
The InChIKey is JTPXHNOTVUYFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(14)8(13)4-3-5-12-7-10-6-11-12/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate?
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate has a molecular weight of 211.22 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate is sourced from PubChem (CID 140993818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).