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

C15H25N3O2 — CID 163619677

IUPAC1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
SMILESCCn1nnc2c1C(OCC(=O)C(C)C)CCCCC2
InChIInChI=1S/C15H25N3O2/c1-4-18-15-12(16-17-18)8-6-5-7-9-14(15)20-10-13(19)11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyHNAMLFMZIYJKLK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.70
Rot. Bonds5

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

1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one (PubChem CID 163619677) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
PubChem CID163619677
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
SMILESCCn1nnc2c1C(OCC(=O)C(C)C)CCCCC2
InChIInChI=1S/C15H25N3O2/c1-4-18-15-12(16-17-18)8-6-5-7-9-14(15)20-10-13(19)11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyHNAMLFMZIYJKLK-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.70
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]-3-methylbutan-2-one?
The IUPAC name of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one (CID 163619677) is 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one is CCn1nnc2c1C(OCC(=O)C(C)C)CCCCC2.
What is the InChIKey of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
The InChIKey is HNAMLFMZIYJKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-18-15-12(16-17-18)8-6-5-7-9-14(15)20-10-13(19)11(2)3/h11,14H,4-10H2,1-3H3.
What are the key properties of 1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
1-[(3-ethyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3-methylbutan-2-one has a molecular weight of 279.38 g/mol, XLogP of 2.70, 5 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]-3-methylbutan-2-one is sourced from PubChem (CID 163619677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).