2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone

C15H24N6O — CID 167861871

IUPAC2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone
SMILESC#CC(C)N1CCN(C(=O)Cn2nnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C15H24N6O/c1-6-12(2)19-7-9-20(10-8-19)13(22)11-21-17-14(16-18-21)15(3,4)5/h1,12H,7-11H2,2-5H3
InChIKeyZUYKHCWACGLBOB-UHFFFAOYSA-N
MW304.40 g/mol
LogP0.14
Rot. Bonds3

About 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone

2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone (PubChem CID 167861871) has the molecular formula C15H24N6O and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone
PubChem CID167861871
Molecular FormulaC15H24N6O
Molecular Weight304.40 g/mol
Exact Mass304.20
IUPAC Name2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone
SMILESC#CC(C)N1CCN(C(=O)Cn2nnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C15H24N6O/c1-6-12(2)19-7-9-20(10-8-19)13(22)11-21-17-14(16-18-21)15(3,4)5/h1,12H,7-11H2,2-5H3
InChIKeyZUYKHCWACGLBOB-UHFFFAOYSA-N
XLogP0.14
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone (CID 167861871) is 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone is C#CC(C)N1CCN(C(=O)Cn2nnc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZUYKHCWACGLBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O/c1-6-12(2)19-7-9-20(10-8-19)13(22)11-21-17-14(16-18-21)15(3,4)5/h1,12H,7-11H2,2-5H3.
What are the key properties of 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone?
2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone has a molecular weight of 304.40 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyltetrazol-2-yl)-1-(4-but-3-yn-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 167861871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).