1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one

C14H24N4O — CID 148570342

IUPAC1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one
SMILESCCn1nnc2c1CCN(C(=O)C(C)(C)C)CCC2
InChIInChI=1S/C14H24N4O/c1-5-18-12-8-10-17(13(19)14(2,3)4)9-6-7-11(12)15-16-18/h5-10H2,1-4H3
InChIKeyMWTFIAXOFBEXPD-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.66
Rot. Bonds1

About 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one

1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one (PubChem CID 148570342) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one
PubChem CID148570342
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one
SMILESCCn1nnc2c1CCN(C(=O)C(C)(C)C)CCC2
InChIInChI=1S/C14H24N4O/c1-5-18-12-8-10-17(13(19)14(2,3)4)9-6-7-11(12)15-16-18/h5-10H2,1-4H3
InChIKeyMWTFIAXOFBEXPD-UHFFFAOYSA-N
XLogP1.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one (CID 148570342) is 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one is CCn1nnc2c1CCN(C(=O)C(C)(C)C)CCC2.
What is the InChIKey of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one?
The InChIKey is MWTFIAXOFBEXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O/c1-5-18-12-8-10-17(13(19)14(2,3)4)9-6-7-11(12)15-16-18/h5-10H2,1-4H3.
What are the key properties of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one?
1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one has a molecular weight of 264.37 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 148570342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).