2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone

C9H12Br2N4O — CID 9420589

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc(Br)nc1Br)N1CCCCC1
InChIInChI=1S/C9H12Br2N4O/c10-8-12-9(11)15(13-8)6-7(16)14-4-2-1-3-5-14/h1-6H2
InChIKeyPNVVTXDFAUMTLI-UHFFFAOYSA-N
MW352.03 g/mol
LogP1.82
Rot. Bonds2

About 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone

2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 9420589) has the molecular formula C9H12Br2N4O and a molecular weight of 352.03 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID9420589
Molecular FormulaC9H12Br2N4O
Molecular Weight352.03 g/mol
Exact Mass349.94
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc(Br)nc1Br)N1CCCCC1
InChIInChI=1S/C9H12Br2N4O/c10-8-12-9(11)15(13-8)6-7(16)14-4-2-1-3-5-14/h1-6H2
InChIKeyPNVVTXDFAUMTLI-UHFFFAOYSA-N
XLogP1.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (CID 9420589) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1nc(Br)nc1Br)N1CCCCC1.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is PNVVTXDFAUMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N4O/c10-8-12-9(11)15(13-8)6-7(16)14-4-2-1-3-5-14/h1-6H2.
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 352.03 g/mol, XLogP of 1.82, 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-piperidin-1-ylethanone is sourced from PubChem (CID 9420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).