2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C16H20N4O2 — CID 53192169

IUPAC2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H20N4O2/c1-22-11-14(21)20-9-5-8-13(10-20)16-17-15(18-19-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,18,19)
InChIKeyDZZUJVDZTXQSSN-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.82
Rot. Bonds4

About 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 53192169) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID53192169
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H20N4O2/c1-22-11-14(21)20-9-5-8-13(10-20)16-17-15(18-19-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,18,19)
InChIKeyDZZUJVDZTXQSSN-UHFFFAOYSA-N
XLogP1.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97351533
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
2-cyclopentyl-1-[(3S)-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111158
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
1-[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-methoxyethanone
CID 95809586
1-[(3S)-3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-2-methoxyethanone
CID 95809601

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 53192169) is 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is COCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is DZZUJVDZTXQSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-11-14(21)20-9-5-8-13(10-20)16-17-15(18-19-16)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,18,19).
What are the key properties of 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).