1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone

C17H23N3O — CID 10913111

IUPAC1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone
SMILESCC(=O)C1=NC2(CCCCCCC2)N(c2ccccc2)N1
InChIInChI=1S/C17H23N3O/c1-14(21)16-18-17(12-8-3-2-4-9-13-17)20(19-16)15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,19)
InChIKeyLLBDRROTTHDTDV-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds2

About 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone

1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone (PubChem CID 10913111) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone
PubChem CID10913111
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone
SMILESCC(=O)C1=NC2(CCCCCCC2)N(c2ccccc2)N1
InChIInChI=1S/C17H23N3O/c1-14(21)16-18-17(12-8-3-2-4-9-13-17)20(19-16)15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,19)
InChIKeyLLBDRROTTHDTDV-UHFFFAOYSA-N
XLogP3.44
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone?
The IUPAC name of 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone (CID 10913111) is 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone.
What is the SMILES notation for 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone?
The canonical SMILES for 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone is CC(=O)C1=NC2(CCCCCCC2)N(c2ccccc2)N1.
What is the InChIKey of 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone?
The InChIKey is LLBDRROTTHDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14(21)16-18-17(12-8-3-2-4-9-13-17)20(19-16)15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,19).
What are the key properties of 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone?
1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone has a molecular weight of 285.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-1,2,4-triazaspiro[4.7]dodec-3-en-3-yl)ethanone is sourced from PubChem (CID 10913111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).