2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone

C10H15ClN4O — CID 154846667

IUPAC2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCCC1Cn1ccnn1
InChIInChI=1S/C10H15ClN4O/c11-7-10(16)15-5-2-1-3-9(15)8-14-6-4-12-13-14/h4,6,9H,1-3,5,7-8H2
InChIKeyFZSUFKQCWKOLQG-UHFFFAOYSA-N
MW242.71 g/mol
LogP0.90
Rot. Bonds3

About 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone

2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 154846667) has the molecular formula C10H15ClN4O and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID154846667
Molecular FormulaC10H15ClN4O
Molecular Weight242.71 g/mol
Exact Mass242.09
IUPAC Name2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCCCC1Cn1ccnn1
InChIInChI=1S/C10H15ClN4O/c11-7-10(16)15-5-2-1-3-9(15)8-14-6-4-12-13-14/h4,6,9H,1-3,5,7-8H2
InChIKeyFZSUFKQCWKOLQG-UHFFFAOYSA-N
XLogP0.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(triazol-1-yl)ethanone
CID 115348314
[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 99856614
(1-methyl-5-phenylpyrrol-2-yl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254794
(5-chloro-2-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949586
(3-chloro-4-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949710
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254793
(1-cyclopentyl-5-methylpyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949755
2-naphthalen-1-yloxy-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120949565
(5-cyclopropyl-1H-pyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949596

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 154846667) is 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone is O=C(CCl)N1CCCCC1Cn1ccnn1.
What is the InChIKey of 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is FZSUFKQCWKOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O/c11-7-10(16)15-5-2-1-3-9(15)8-14-6-4-12-13-14/h4,6,9H,1-3,5,7-8H2.
What are the key properties of 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 242.71 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 154846667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).