3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole

C14H26FN3 — CID 69050322

IUPAC3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
SMILESCCCCCCCC(CC)c1ncn(CCF)n1
InChIInChI=1S/C14H26FN3/c1-3-5-6-7-8-9-13(4-2)14-16-12-18(17-14)11-10-15/h12-13H,3-11H2,1-2H3
InChIKeyBYDYFHKCJRDAHX-UHFFFAOYSA-N
MW255.38 g/mol
LogP4.10
Rot. Bonds10

About 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole

3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole (PubChem CID 69050322) has the molecular formula C14H26FN3 and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
PubChem CID69050322
Molecular FormulaC14H26FN3
Molecular Weight255.38 g/mol
Exact Mass255.21
IUPAC Name3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
SMILESCCCCCCCC(CC)c1ncn(CCF)n1
InChIInChI=1S/C14H26FN3/c1-3-5-6-7-8-9-13(4-2)14-16-12-18(17-14)11-10-15/h12-13H,3-11H2,1-2H3
InChIKeyBYDYFHKCJRDAHX-UHFFFAOYSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole (CID 69050322) is 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole is CCCCCCCC(CC)c1ncn(CCF)n1.
What is the InChIKey of 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole?
The InChIKey is BYDYFHKCJRDAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FN3/c1-3-5-6-7-8-9-13(4-2)14-16-12-18(17-14)11-10-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole?
3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole has a molecular weight of 255.38 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 69050322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).