2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal

C16H23N3O — CID 166903449

IUPAC2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal
SMILESO=CC(c1n[nH]c(C2CCCC2)n1)C(C1CC1)C1CC1
InChIInChI=1S/C16H23N3O/c20-9-13(14(10-5-6-10)11-7-8-11)16-17-15(18-19-16)12-3-1-2-4-12/h9-14H,1-8H2,(H,17,18,19)
InChIKeyLJGYYOPPUYKQTI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.18
Rot. Bonds6

About 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal

2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal (PubChem CID 166903449) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal.

Molecular Properties

Compound Name2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal
PubChem CID166903449
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal
SMILESO=CC(c1n[nH]c(C2CCCC2)n1)C(C1CC1)C1CC1
InChIInChI=1S/C16H23N3O/c20-9-13(14(10-5-6-10)11-7-8-11)16-17-15(18-19-16)12-3-1-2-4-12/h9-14H,1-8H2,(H,17,18,19)
InChIKeyLJGYYOPPUYKQTI-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal?
The IUPAC name of 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal (CID 166903449) is 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal.
What is the SMILES notation for 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal?
The canonical SMILES for 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal is O=CC(c1n[nH]c(C2CCCC2)n1)C(C1CC1)C1CC1.
What is the InChIKey of 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal?
The InChIKey is LJGYYOPPUYKQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c20-9-13(14(10-5-6-10)11-7-8-11)16-17-15(18-19-16)12-3-1-2-4-12/h9-14H,1-8H2,(H,17,18,19).
What are the key properties of 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal?
2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal has a molecular weight of 273.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)-3,3-dicyclopropylpropanal is sourced from PubChem (CID 166903449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).