3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C19H24FN3 — CID 10018475

IUPAC3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccccc1C1(c2nnc3n2CCCCCC3)CCCC1
InChIInChI=1S/C19H24FN3/c20-16-10-5-4-9-15(16)19(12-6-7-13-19)18-22-21-17-11-3-1-2-8-14-23(17)18/h4-5,9-10H,1-3,6-8,11-14H2
InChIKeyGEQGACGSKOJYFR-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.39
Rot. Bonds2

About 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10018475) has the molecular formula C19H24FN3 and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10018475
Molecular FormulaC19H24FN3
Molecular Weight313.42 g/mol
Exact Mass313.20
IUPAC Name3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccccc1C1(c2nnc3n2CCCCCC3)CCCC1
InChIInChI=1S/C19H24FN3/c20-16-10-5-4-9-15(16)19(12-6-7-13-19)18-22-21-17-11-3-1-2-8-14-23(17)18/h4-5,9-10H,1-3,6-8,11-14H2
InChIKeyGEQGACGSKOJYFR-UHFFFAOYSA-N
XLogP4.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10018475) is 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCCC1.
What is the InChIKey of 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is GEQGACGSKOJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3/c20-16-10-5-4-9-15(16)19(12-6-7-13-19)18-22-21-17-11-3-1-2-8-14-23(17)18/h4-5,9-10H,1-3,6-8,11-14H2.
What are the key properties of 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 313.42 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10018475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).