1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

C13H21N3O2 — CID 154992866

IUPAC1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCCn1nnc2c1C(OCC(C)=O)CCCCC2
InChIInChI=1S/C13H21N3O2/c1-3-16-13-11(14-15-16)7-5-4-6-8-12(13)18-9-10(2)17/h12H,3-9H2,1-2H3
InChIKeySPHNRYZABDCALD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one

1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (PubChem CID 154992866) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
PubChem CID154992866
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one
SMILESCCn1nnc2c1C(OCC(C)=O)CCCCC2
InChIInChI=1S/C13H21N3O2/c1-3-16-13-11(14-15-16)7-5-4-6-8-12(13)18-9-10(2)17/h12H,3-9H2,1-2H3
InChIKeySPHNRYZABDCALD-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The IUPAC name of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one (CID 154992866) is 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is CCn1nnc2c1C(OCC(C)=O)CCCCC2.
What is the InChIKey of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
The InChIKey is SPHNRYZABDCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-16-13-11(14-15-16)7-5-4-6-8-12(13)18-9-10(2)17/h12H,3-9H2,1-2H3.
What are the key properties of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one?
1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]propan-2-one is sourced from PubChem (CID 154992866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).