1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone

C16H18N4O2 — CID 84594447

IUPAC1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCCC2c2ncn[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-11(21)12-5-7-13(8-6-12)16(22)20-9-3-2-4-14(20)15-17-10-18-19-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyJJYXDMBVIBHGBT-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.37
Rot. Bonds3

About 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone

1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 84594447) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
PubChem CID84594447
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCCC2c2ncn[nH]2)cc1
InChIInChI=1S/C16H18N4O2/c1-11(21)12-5-7-13(8-6-12)16(22)20-9-3-2-4-14(20)15-17-10-18-19-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18,19)
InChIKeyJJYXDMBVIBHGBT-UHFFFAOYSA-N
XLogP2.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
(2,2,3,3-tetramethylcyclopropyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991556
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128993946
quinoxalin-5-yl-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487916
2-methyl-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 129398226
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
[4-(dimethylamino)-2-pyridinyl]-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129381722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone (CID 84594447) is 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCCCC2c2ncn[nH]2)cc1.
What is the InChIKey of 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is JJYXDMBVIBHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11(21)12-5-7-13(8-6-12)16(22)20-9-3-2-4-14(20)15-17-10-18-19-15/h5-8,10,14H,2-4,9H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone?
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 298.35 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 84594447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).