(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone

C8H11BrN4O — CID 80662677

IUPAC(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(Br)CC1
InChIInChI=1S/C8H11BrN4O/c9-6-1-3-13(4-2-6)8(14)7-5-10-12-11-7/h5-6H,1-4H2,(H,10,11,12)
InChIKeyCSGVHZORQAKVLP-UHFFFAOYSA-N
MW259.11 g/mol
LogP0.80
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone

(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone (PubChem CID 80662677) has the molecular formula C8H11BrN4O and a molecular weight of 259.11 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
PubChem CID80662677
Molecular FormulaC8H11BrN4O
Molecular Weight259.11 g/mol
Exact Mass258.01
IUPAC Name(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCC(Br)CC1
InChIInChI=1S/C8H11BrN4O/c9-6-1-3-13(4-2-6)8(14)7-5-10-12-11-7/h5-6H,1-4H2,(H,10,11,12)
InChIKeyCSGVHZORQAKVLP-UHFFFAOYSA-N
XLogP0.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 110475443
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(4-piperidin-1-ylpiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 78968357
[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 79005614
[3-(aminomethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 63282840
1-(2H-triazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568004
N-ethyl-1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 112733334
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
CID 80677575
(3-propan-2-ylpyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 115686992
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 118782933

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone (CID 80662677) is (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCC(Br)CC1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is CSGVHZORQAKVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O/c9-6-1-3-13(4-2-6)8(14)7-5-10-12-11-7/h5-6H,1-4H2,(H,10,11,12).
What are the key properties of (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone?
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 259.11 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 80662677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).