5-(5-ethyltriazol-1-yl)pentanal

C9H15N3O — CID 87815687

IUPAC5-(5-ethyltriazol-1-yl)pentanal
SMILESCCc1cnnn1CCCCC=O
InChIInChI=1S/C9H15N3O/c1-2-9-8-10-11-12(9)6-4-3-5-7-13/h7-8H,2-6H2,1H3
InChIKeyFYQFIMDAFGNASM-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.21
Rot. Bonds6

About 5-(5-ethyltriazol-1-yl)pentanal

5-(5-ethyltriazol-1-yl)pentanal (PubChem CID 87815687) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-(5-ethyltriazol-1-yl)pentanal.

Molecular Properties

Compound Name5-(5-ethyltriazol-1-yl)pentanal
PubChem CID87815687
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-(5-ethyltriazol-1-yl)pentanal
SMILESCCc1cnnn1CCCCC=O
InChIInChI=1S/C9H15N3O/c1-2-9-8-10-11-12(9)6-4-3-5-7-13/h7-8H,2-6H2,1H3
InChIKeyFYQFIMDAFGNASM-UHFFFAOYSA-N
XLogP1.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(5-ethyltriazol-1-yl)pentanal?
The IUPAC name of 5-(5-ethyltriazol-1-yl)pentanal (CID 87815687) is 5-(5-ethyltriazol-1-yl)pentanal.
What is the SMILES notation for 5-(5-ethyltriazol-1-yl)pentanal?
The canonical SMILES for 5-(5-ethyltriazol-1-yl)pentanal is CCc1cnnn1CCCCC=O.
What is the InChIKey of 5-(5-ethyltriazol-1-yl)pentanal?
The InChIKey is FYQFIMDAFGNASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-9-8-10-11-12(9)6-4-3-5-7-13/h7-8H,2-6H2,1H3.
What are the key properties of 5-(5-ethyltriazol-1-yl)pentanal?
5-(5-ethyltriazol-1-yl)pentanal has a molecular weight of 181.24 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyltriazol-1-yl)pentanal is sourced from PubChem (CID 87815687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).