2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

C10H14Br2N4O — CID 9420671

IUPAC2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C10H14Br2N4O/c1-7-2-4-15(5-3-7)8(17)6-16-10(12)13-9(11)14-16/h7H,2-6H2,1H3
InChIKeySXGHIIPCMIGLBL-UHFFFAOYSA-N
MW366.06 g/mol
LogP2.06
Rot. Bonds2

About 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 9420671) has the molecular formula C10H14Br2N4O and a molecular weight of 366.06 g/mol. Its IUPAC name is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID9420671
Molecular FormulaC10H14Br2N4O
Molecular Weight366.06 g/mol
Exact Mass363.95
IUPAC Name2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nc(Br)nc2Br)CC1
InChIInChI=1S/C10H14Br2N4O/c1-7-2-4-15(5-3-7)8(17)6-16-10(12)13-9(11)14-16/h7H,2-6H2,1H3
InChIKeySXGHIIPCMIGLBL-UHFFFAOYSA-N
XLogP2.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.06
LogP ≤ 52.06
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-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 9420671) is 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cn2nc(Br)nc2Br)CC1.
What is the InChIKey of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is SXGHIIPCMIGLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2N4O/c1-7-2-4-15(5-3-7)8(17)6-16-10(12)13-9(11)14-16/h7H,2-6H2,1H3.
What are the key properties of 2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(3,5-dibromo-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 366.06 g/mol, XLogP of 2.06, 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-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 9420671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).