2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C11H16Br2N4O — CID 9420687

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nc(Br)nc2Br)C1
InChIInChI=1S/C11H16Br2N4O/c1-7-3-8(2)5-16(4-7)9(18)6-17-11(13)14-10(12)15-17/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeySZHXIFSJEVGDLK-OCAPTIKFSA-N
MW380.08 g/mol
LogP2.31
Rot. Bonds2

About 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 9420687) has the molecular formula C11H16Br2N4O and a molecular weight of 380.08 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID9420687
Molecular FormulaC11H16Br2N4O
Molecular Weight380.08 g/mol
Exact Mass377.97
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nc(Br)nc2Br)C1
InChIInChI=1S/C11H16Br2N4O/c1-7-3-8(2)5-16(4-7)9(18)6-17-11(13)14-10(12)15-17/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeySZHXIFSJEVGDLK-OCAPTIKFSA-N
XLogP2.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.08
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]piperidine
CID 9420589
1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]-4-methylpiperidine
CID 9420671
1-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
CID 68743105
1-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbothioamide
CID 87557648
2-(3-Iodo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 9419521
2-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 9420472
N-cyclohexyl-2-(3,5-dibromo-1,2,4-triazol-1-yl)-N-methylacetamide
CID 9420666
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9420691
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9420693
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421024
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421029
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9421032

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 9420687) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)Cn2nc(Br)nc2Br)C1.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is SZHXIFSJEVGDLK-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H16Br2N4O/c1-7-3-8(2)5-16(4-7)9(18)6-17-11(13)14-10(12)15-17/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 380.08 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 9420687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).