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

C19H25N3 — CID 10085885

IUPAC3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIInChI=1S/C19H25N3/c1-2-9-15-22-17(12-6-1)20-21-18(22)19(13-7-8-14-19)16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeySRTPHHCUWHWGSZ-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.25
Rot. Bonds2

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

3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10085885) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10085885
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIInChI=1S/C19H25N3/c1-2-9-15-22-17(12-6-1)20-21-18(22)19(13-7-8-14-19)16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeySRTPHHCUWHWGSZ-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10085885) is 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1.
What is the InChIKey of 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is SRTPHHCUWHWGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-2-9-15-22-17(12-6-1)20-21-18(22)19(13-7-8-14-19)16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2.
What are the key properties of 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 295.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10085885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).