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

C14H23N3O2 — CID 134575349

IUPAC1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
SMILESCCn1nnc2c1CCCCC2OCC(=O)C(C)C
InChIInChI=1S/C14H23N3O2/c1-4-17-11-7-5-6-8-13(14(11)15-16-17)19-9-12(18)10(2)3/h10,13H,4-9H2,1-3H3
InChIKeyKAWGGDIZTOEMLI-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.31
Rot. Bonds5

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

1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one (PubChem CID 134575349) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
PubChem CID134575349
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
SMILESCCn1nnc2c1CCCCC2OCC(=O)C(C)C
InChIInChI=1S/C14H23N3O2/c1-4-17-11-7-5-6-8-13(14(11)15-16-17)19-9-12(18)10(2)3/h10,13H,4-9H2,1-3H3
InChIKeyKAWGGDIZTOEMLI-UHFFFAOYSA-N
XLogP2.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
The IUPAC name of 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one (CID 134575349) is 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one is CCn1nnc2c1CCCCC2OCC(=O)C(C)C.
What is the InChIKey of 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
The InChIKey is KAWGGDIZTOEMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-17-11-7-5-6-8-13(14(11)15-16-17)19-9-12(18)10(2)3/h10,13H,4-9H2,1-3H3.
What are the key properties of 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one?
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one has a molecular weight of 265.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one is sourced from PubChem (CID 134575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).