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

C16H21N3O — CID 154780886

IUPAC3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(OCCc2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C16H21N3O/c1-2-7-12-19-15(10-6-1)17-18-16(19)11-13-20-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyIYAPODCSHMQFRH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.02
Rot. Bonds4

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

3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 154780886) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID154780886
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(OCCc2nnc3n2CCCCCC3)cc1
InChIInChI=1S/C16H21N3O/c1-2-7-12-19-15(10-6-1)17-18-16(19)11-13-20-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2
InChIKeyIYAPODCSHMQFRH-UHFFFAOYSA-N
XLogP3.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
2-methyl-1-(2-phenoxyethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111006496
3-(2-phenoxyethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 116532725
2-methyl-1-(2-phenoxyethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111006177
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
3-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138382561
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 136559880
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
3-(2-phenoxyethyl)-8-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 102791803
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 154780886) is 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(OCCc2nnc3n2CCCCCC3)cc1.
What is the InChIKey of 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is IYAPODCSHMQFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-7-12-19-15(10-6-1)17-18-16(19)11-13-20-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2.
What are the key properties of 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 271.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 154780886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).