5-(5-tert-butyltriazol-1-yl)pentanal

C11H19N3O — CID 87814699

IUPAC5-(5-tert-butyltriazol-1-yl)pentanal
SMILESCC(C)(C)c1cnnn1CCCCC=O
InChIInChI=1S/C11H19N3O/c1-11(2,3)10-9-12-13-14(10)7-5-4-6-8-15/h8-9H,4-7H2,1-3H3
InChIKeyRWEFQZOAZGEIKK-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.94
Rot. Bonds5

About 5-(5-tert-butyltriazol-1-yl)pentanal

5-(5-tert-butyltriazol-1-yl)pentanal (PubChem CID 87814699) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 5-(5-tert-butyltriazol-1-yl)pentanal.

Molecular Properties

Compound Name5-(5-tert-butyltriazol-1-yl)pentanal
PubChem CID87814699
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name5-(5-tert-butyltriazol-1-yl)pentanal
SMILESCC(C)(C)c1cnnn1CCCCC=O
InChIInChI=1S/C11H19N3O/c1-11(2,3)10-9-12-13-14(10)7-5-4-6-8-15/h8-9H,4-7H2,1-3H3
InChIKeyRWEFQZOAZGEIKK-UHFFFAOYSA-N
XLogP1.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.94
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-tert-butyltriazol-1-yl)pentanal?
The IUPAC name of 5-(5-tert-butyltriazol-1-yl)pentanal (CID 87814699) is 5-(5-tert-butyltriazol-1-yl)pentanal.
What is the SMILES notation for 5-(5-tert-butyltriazol-1-yl)pentanal?
The canonical SMILES for 5-(5-tert-butyltriazol-1-yl)pentanal is CC(C)(C)c1cnnn1CCCCC=O.
What is the InChIKey of 5-(5-tert-butyltriazol-1-yl)pentanal?
The InChIKey is RWEFQZOAZGEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-11(2,3)10-9-12-13-14(10)7-5-4-6-8-15/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(5-tert-butyltriazol-1-yl)pentanal?
5-(5-tert-butyltriazol-1-yl)pentanal has a molecular weight of 209.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyltriazol-1-yl)pentanal is sourced from PubChem (CID 87814699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).