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

C14H23N3O2 — CID 167913912

IUPAC3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCOC1(c2nnc3n2CCCCCC3)CCOCC1
InChIInChI=1S/C14H23N3O2/c1-18-14(7-10-19-11-8-14)13-16-15-12-6-4-2-3-5-9-17(12)13/h2-11H2,1H3
InChIKeyLYTCXABRPKFVJP-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.05
Rot. Bonds2

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

3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 167913912) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID167913912
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCOC1(c2nnc3n2CCCCCC3)CCOCC1
InChIInChI=1S/C14H23N3O2/c1-18-14(7-10-19-11-8-14)13-16-15-12-6-4-2-3-5-9-17(12)13/h2-11H2,1H3
InChIKeyLYTCXABRPKFVJP-UHFFFAOYSA-N
XLogP2.05
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 167913912) is 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is COC1(c2nnc3n2CCCCCC3)CCOCC1.
What is the InChIKey of 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is LYTCXABRPKFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-18-14(7-10-19-11-8-14)13-16-15-12-6-4-2-3-5-9-17(12)13/h2-11H2,1H3.
What are the key properties of 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 265.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyoxan-4-yl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 167913912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).