ethyl 5-(4-formyltriazol-1-yl)pentanoate

C10H15N3O3 — CID 23138764

IUPACethyl 5-(4-formyltriazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(C=O)nn1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)5-3-4-6-13-7-9(8-14)11-12-13/h7-8H,2-6H2,1H3
InChIKeySBTPCQRERFANLA-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.82
Rot. Bonds7

About ethyl 5-(4-formyltriazol-1-yl)pentanoate

ethyl 5-(4-formyltriazol-1-yl)pentanoate (PubChem CID 23138764) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl 5-(4-formyltriazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-formyltriazol-1-yl)pentanoate
PubChem CID23138764
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl 5-(4-formyltriazol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1cc(C=O)nn1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)5-3-4-6-13-7-9(8-14)11-12-13/h7-8H,2-6H2,1H3
InChIKeySBTPCQRERFANLA-UHFFFAOYSA-N
XLogP0.82
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-formyltriazol-1-yl)pentanoate?
The IUPAC name of ethyl 5-(4-formyltriazol-1-yl)pentanoate (CID 23138764) is ethyl 5-(4-formyltriazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(4-formyltriazol-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(4-formyltriazol-1-yl)pentanoate is CCOC(=O)CCCCn1cc(C=O)nn1.
What is the InChIKey of ethyl 5-(4-formyltriazol-1-yl)pentanoate?
The InChIKey is SBTPCQRERFANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-16-10(15)5-3-4-6-13-7-9(8-14)11-12-13/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-(4-formyltriazol-1-yl)pentanoate?
ethyl 5-(4-formyltriazol-1-yl)pentanoate has a molecular weight of 225.25 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-formyltriazol-1-yl)pentanoate is sourced from PubChem (CID 23138764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).