3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H28N4 — CID 42947363

IUPAC3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)=CCN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H28N4/c1-14(2)9-12-20-10-6-7-15(13-20)17-19-18-16-8-4-3-5-11-21(16)17/h9,15H,3-8,10-13H2,1-2H3
InChIKeyUQQFCOABHWWIAG-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.15
Rot. Bonds3

About 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 42947363) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID42947363
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)=CCN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H28N4/c1-14(2)9-12-20-10-6-7-15(13-20)17-19-18-16-8-4-3-5-11-21(16)17/h9,15H,3-8,10-13H2,1-2H3
InChIKeyUQQFCOABHWWIAG-UHFFFAOYSA-N
XLogP3.15
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 42947363) is 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC(C)=CCN1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is UQQFCOABHWWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-14(2)9-12-20-10-6-7-15(13-20)17-19-18-16-8-4-3-5-11-21(16)17/h9,15H,3-8,10-13H2,1-2H3.
What are the key properties of 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 288.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbut-2-enyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 42947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).