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

C10H14BrN5O3 — CID 9420472

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nc([N+](=O)[O-])nc2Br)CC1
InChIInChI=1S/C10H14BrN5O3/c1-7-2-4-14(5-3-7)8(17)6-15-9(11)12-10(13-15)16(18)19/h7H,2-6H2,1H3
InChIKeyCFIGQEIXGBXQRH-UHFFFAOYSA-N
MW332.16 g/mol
LogP1.21
Rot. Bonds3

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

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 9420472) has the molecular formula C10H14BrN5O3 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID9420472
Molecular FormulaC10H14BrN5O3
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nc([N+](=O)[O-])nc2Br)CC1
InChIInChI=1S/C10H14BrN5O3/c1-7-2-4-14(5-3-7)8(17)6-15-9(11)12-10(13-15)16(18)19/h7H,2-6H2,1H3
InChIKeyCFIGQEIXGBXQRH-UHFFFAOYSA-N
XLogP1.21
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 51.21
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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Related Compounds

2-(3-bromo-5-nitro-1,2,4-triazol-1-yl)-N-(cyclohexylmethyl)acetamide
CID 44532348
1-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)acetyl]-4-methylpiperidine
CID 9420671
2-(3-Nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
CID 815414
1-[2-(3,5-Dibromo-1,2,4-triazol-1-yl)acetyl]piperidine-4-carbonitrile
CID 68743105
2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 940075
1-[(3-nitro-1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
CID 5303534
1-(4-Methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9419997
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9420289
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9420292
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9420296
2-(5-Bromo-3-nitro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 9420405
1-(Azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 9420408

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 9420472) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cn2nc([N+](=O)[O-])nc2Br)CC1.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is CFIGQEIXGBXQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O3/c1-7-2-4-14(5-3-7)8(17)6-15-9(11)12-10(13-15)16(18)19/h7H,2-6H2,1H3.
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 332.16 g/mol, XLogP of 1.21, 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-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 9420472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).