2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid

C12H21N3O3 — CID 168986640

IUPAC2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid
SMILESCCN1NNC2=C1CCCCCC2OCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-2-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17/h10,13-14H,2-8H2,1H3,(H,16,17)
InChIKeySQHAXIUNAMJOFI-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.98
Rot. Bonds4

About 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid

2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid (PubChem CID 168986640) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid
PubChem CID168986640
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid
SMILESCCN1NNC2=C1CCCCCC2OCC(=O)O
InChIInChI=1S/C12H21N3O3/c1-2-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17/h10,13-14H,2-8H2,1H3,(H,16,17)
InChIKeySQHAXIUNAMJOFI-UHFFFAOYSA-N
XLogP0.98
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid (CID 168986640) is 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid is CCN1NNC2=C1CCCCCC2OCC(=O)O.
What is the InChIKey of 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid?
The InChIKey is SQHAXIUNAMJOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-2-15-9-6-4-3-5-7-10(12(9)13-14-15)18-8-11(16)17/h10,13-14H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid?
2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl)oxy]acetic acid is sourced from PubChem (CID 168986640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).