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

C9H12BrN5O3 — CID 940075

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCC1
InChIInChI=1S/C9H12BrN5O3/c10-8-11-9(15(17)18)12-14(8)6-7(16)13-4-2-1-3-5-13/h1-6H2
InChIKeyGWGRTFOBLYFBNA-UHFFFAOYSA-N
MW318.13 g/mol
LogP0.96
Rot. Bonds3

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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 940075) has the molecular formula C9H12BrN5O3 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID940075
Molecular FormulaC9H12BrN5O3
Molecular Weight318.13 g/mol
Exact Mass317.01
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCC1
InChIInChI=1S/C9H12BrN5O3/c10-8-11-9(15(17)18)12-14(8)6-7(16)13-4-2-1-3-5-13/h1-6H2
InChIKeyGWGRTFOBLYFBNA-UHFFFAOYSA-N
XLogP0.96
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone (CID 940075) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCC1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is GWGRTFOBLYFBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O3/c10-8-11-9(15(17)18)12-14(8)6-7(16)13-4-2-1-3-5-13/h1-6H2.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 318.13 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 940075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).