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

C16H20N4O2 — CID 110194776

IUPAC2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O2/c1-22-11-14(21)20-10-6-5-9-13(20)16-17-15(18-19-16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18,19)
InChIKeyAYIQXYVXYUVQJS-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.17
Rot. Bonds4

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

2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 110194776) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID110194776
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H20N4O2/c1-22-11-14(21)20-10-6-5-9-13(20)16-17-15(18-19-16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18,19)
InChIKeyAYIQXYVXYUVQJS-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 110194776) is 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is COCC(=O)N1CCCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is AYIQXYVXYUVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-11-14(21)20-10-6-5-9-13(20)16-17-15(18-19-16)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H,17,18,19).
What are the key properties of 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 300.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110194776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).