ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate

C9H13N3O3 — CID 70345353

IUPACethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCCOC(=O)CC(=O)CCc1ncn[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)5-7(13)3-4-8-10-6-11-12-8/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyYICWQUYKSGFJHE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.26
Rot. Bonds6

About ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate

ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate (PubChem CID 70345353) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate
PubChem CID70345353
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCCOC(=O)CC(=O)CCc1ncn[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)5-7(13)3-4-8-10-6-11-12-8/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyYICWQUYKSGFJHE-UHFFFAOYSA-N
XLogP0.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.26
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 ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate?
The IUPAC name of ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate (CID 70345353) is ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate.
What is the SMILES notation for ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate?
The canonical SMILES for ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate is CCOC(=O)CC(=O)CCc1ncn[nH]1.
What is the InChIKey of ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate?
The InChIKey is YICWQUYKSGFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(14)5-7(13)3-4-8-10-6-11-12-8/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate?
ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate has a molecular weight of 211.22 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate is sourced from PubChem (CID 70345353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).