1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone

C15H18BrN3O — CID 11782638

IUPAC1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C15H18BrN3O/c1-11(20)14-17-15(9-3-2-4-10-15)19(18-14)13-7-5-12(16)6-8-13/h5-8H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyHZLPYLVAHGUKQO-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.42
Rot. Bonds2

About 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone

1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone (PubChem CID 11782638) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
PubChem CID11782638
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone
SMILESCC(=O)C1=NC2(CCCCC2)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C15H18BrN3O/c1-11(20)14-17-15(9-3-2-4-10-15)19(18-14)13-7-5-12(16)6-8-13/h5-8H,2-4,9-10H2,1H3,(H,17,18)
InChIKeyHZLPYLVAHGUKQO-UHFFFAOYSA-N
XLogP3.42
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone (CID 11782638) is 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone is CC(=O)C1=NC2(CCCCC2)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
The InChIKey is HZLPYLVAHGUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-11(20)14-17-15(9-3-2-4-10-15)19(18-14)13-7-5-12(16)6-8-13/h5-8H,2-4,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone?
1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone has a molecular weight of 336.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-1,2,4-triazaspiro[4.5]dec-3-en-3-yl]ethanone is sourced from PubChem (CID 11782638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).